1-(2,3-Dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-fluorophenyl)piperidine

C20H22FNO2, 327.399 g/mol. Its structure, the values that were measured, the values that were calculated, and where each one came from.

Organic — aromatic ether

Drawn from the SMILES. It shows how the atoms are connected — not a photograph of a molecule, and not its shape in space.

Identifiers

Molecular formula: C₂₀H₂₂FNO₂
Molecular weight: 327.399 g/mol
Exact mass: 327.163457 g/mol
SMILES: Fc1ccccc1C1CCCN(CC2COc3ccccc3O2)C1
InChI: InChI=1S/C20H22FNO2/c21-18-8-2-1-7-17(18)15-6-5-11-22(12-15)13-16-14-23-19-9-3-4-10-20(19)24-16/h1-4,7-10,15-16H,5-6,11-14H2
InChIKey: IXOXLRFROGTIPP-UHFFFAOYSA-N

Open in ReactionLens Use in reaction prediction

Both are open without an account.

Calculated properties

Derived from the structure rather than from a sample. These are reproducible and they are not measurements: a calculated partition coefficient and a measured one can differ by a long way, and where both exist they are listed apart on purpose.

logP: 3.8451calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 21.7 Å²calculated · chemistry engine; Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors: 0calculated · chemistry engine; Atoms that can donate a hydrogen bond.
H-bond acceptors: 3calculated · chemistry engine; Atoms that can accept a hydrogen bond.
Rotatable bonds: 3calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 91.168 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 0.4calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.8547calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon20 atoms · 73.4% by mass
O Oxygen2 atoms · 9.8% by mass
H Hydrogen22 atoms · 6.8% by mass
F Fluorine1 atom · 5.8% by mass
N Nitrogen1 atom · 4.3% by mass

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

Structure

Heavy atoms, hydrogen excluded: 24
Total atoms, hydrogen included: 46
Rings: 4
Aromatic rings: 2
Stereocentres: 2
Formal charge: 0

Functional groups

Ether
An oxygen bridging two carbons.
Tertiary amine
Nitrogen bonded to three 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-(2,3-Dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-fluorophenyl)piperidine yet.

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-(2,3-Dihydrobenzo[1,4]dioxin-2-ylmethyl)-3-(3-fluorophenyl)piperidine

C20H22FNO2

(3-(5,5-Dimethylcyclopent-1-enyl)-4-(5-fluoro-2-methoxypyridin-4-yl)phenyl)methanol

C20H22FNO2

1-(2,3-Dihydrobenzo[1,4]dioxin-2-ylmethyl)piperidine-3-carboxylic acid ethyl ester

C17H23NO4

1-(1,4-Benzodioxan-2-ylmethyl)piperazine

C13H18N2O2

1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-pyrrolidine-3-carboxylic acid methyl ester

C15H19NO4

1-(1,4-Benzodioxan-2-ylmethyl)piperidine-4-carboxylic acid

C15H19NO4

Where these values came from

chemistry engine
structure perception

No matching record was found in the currently indexed sources (reference compound database)..

What this page does not claim

The identifiers are what the source record holds, copied rather than recomputed. Measured values are reported as their source gave them, units and all; calculated values are marked as calculated and are not measurements. Where a field is absent the page says so, because a blank cell reads as a zero and a guessed value reads as a fact.

Nothing here is a hazard assessment, a purity statement or advice about handling a sample. A flash point quoted from a safety database is a number somebody published, not a judgement by us about whether this molecule is safe for what you intend.