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1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarboxylic acid

An aromatic carboxylic acid, C11H8F2O4, 242.177 g/mol.

verified record, Organic — aromatic carboxylic acid

Identifiers

Molecular formula
C₁₁H₈F₂O₄
Molecular weight
242.177 g/mol
Exact mass
242.039065 g/mol
IUPAC name
1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
SMILES
O=C(O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChI
InChI=1S/C11H8F2O4/c12-11(13)16-7-2-1-6(5-8(7)17-11)10(3-4-10)9(14)15/h1-2,5H,3-4H2,(H,14,15)
InChIKey
IELWGOUPQRHXLS-UHFFFAOYSA-N
Open in ReactionLensUse in reaction prediction

Calculated properties

Derived from the structure, not from a sample; kept apart from the measurements above.

Molecular weight
242.17 g/molcalculated · reference compound database
Average mass of one molecule, from reference compound database.
Exact mass
242.03906506 Dacalculated · reference compound database
Mass of the most common isotopic form.
XLogP3
2.3calculated · reference compound database
Estimated oil/water partition, computed by reference compound database.
Polar surface area
55.8 Ųcalculated · reference compound database
Polar surface area as computed by reference compound database.
Complexity
353calculated · reference compound database
A rough measure of how intricate the structure is.
H-bond donors
1calculated · reference compound database
H-bond acceptors
6calculated · reference compound database
logP
2.1243calculated · chemistry engine
Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area
55.76 Ųcalculated · chemistry engine
Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors
1calculated · chemistry engine
Atoms that can donate a hydrogen bond.
H-bond acceptors
3calculated · chemistry engine
Atoms that can accept a hydrogen bond.
Rotatable bonds
2calculated · chemistry engine
Single bonds the molecule can freely twist around.
Molar refractivity
51.1928 cm³/molcalculated · chemistry engine
Relates to the molecule's polarisability.
Fraction sp³ carbons
0.3636calculated · chemistry engine
Share of carbon atoms with tetrahedral bonding.
QED drug-likeness
0.8626calculated · chemistry engine
Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

Percentages are of the molecular weight above, worked out the same way the molar mass calculator does it.

Structure

Heavy atoms, hydrogen excluded
17
Total atoms, hydrogen included
25
Rings
3
Aromatic rings
1
Stereocentres
0
Formal charge
0

Functional groups

  • Carboxylic acid

    A carbon double-bonded to oxygen and bonded to an –OH group; acidic.

  • Ether

    An oxygen bridging two carbons.

  • Halide (C–X)

    A halogen atom attached to carbon.

  • Aromatic ring

    A flat six-membered ring with delocalised electrons.

Matched by structural pattern, not by a measurement.

The molecule in three dimensions

Rotate and inspect the atoms. Loaded only when you ask, so the page stays light.

The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.

Reactions it appears in

No documented reaction with a written procedure and a source involves 1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarboxylic acid yet.

Other names for it

The systematic name on this record is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid.

The sources also call it RefChem:420191, MFCD13190001, EC 800-301-4, SCHEMBL350751, orb3031721, DTXSID00657891, CS-M2012, 1-(2,2-DIFLUOROBENZODIOXOL-5-YL)CYCLOPROPANECARBOXYLIC ACID, FL0047, GEO-04309, AKOS016008352, PB30057.

Structurally related

Molecules sharing this formula, or whose fingerprint is at least 40% similar to this one. Similarity is Tanimoto on Morgan fingerprints over this library only — it is a measure of structural overlap, not of how alike they behave.

1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl chloride

C11H7ClF2O3

1-(1,3-Dioxaindan-5-yl)cyclopropane-1-carboxylic acid

C11H10O4

1-(1,3-Benzodioxol-5-yl)cyclobutanecarboxylic Acid

C12H12O4

1-(2,2-Difluorobenzo[D][1,3]dioxol-5-YL)cyclopropanecarbonitrile

C11H7F2NO2

1-(2,3-dihydro-1H-inden-6-yl)cyclopropanecarboxylic acid

C13H14O2

Seen alongside it in reaction records

Molecules that appear in the same recorded reactions as 1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarboxylic acid. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.

1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(5-methylpyridin-2-yl)cyclopropanecarboxamide

formed as a product

C₁₇H₁₄F₂N₂O₃, 332.306 g/mol.

1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(6-fluoro-1,1-dimethyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-7-yl)cyclopropanecarboxamide

formed as a product

C₂₄H₂₁F₃N₂O₃, 442.437 g/mol.

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]cyclopropane-1-carboxamide

formed as a product

C₃₀H₃₃F₃N₂O₆, 574.596 g/mol.

Where these values came from

compound record.

What this page does not claim

Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.

Where to next

More molecules under 0–9

The rest of this shelf, a hundred names at a time.

Molar mass calculator

Work with C11H8F2O4 in a calculation, with every element's contribution shown.

Molarity calculator

Grams of 1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarboxylic acid for a volume and a concentration, or the concentration a mass gives.

Open in ReactionLens

The full record in the workstation: every atom, every bond, and the reactions it appears in.