1-[(2-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid

C20H19F4NO2 — CID 3519109

IUPAC1-[(2-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2cccc(C(F)(F)F)c2)c2ccccc2F)C1
InChIInChI=1S/C20H19F4NO2/c21-17-9-2-1-8-16(17)18(25-10-4-6-14(12-25)19(26)27)13-5-3-7-15(11-13)20(22,23)24/h1-3,5,7-9,11,14,18H,4,6,10,12H2,(H,26,27)
InChIKeyXTQLIZCCFHIWKI-UHFFFAOYSA-N
MW381.37 g/mol
LogP4.73
Rot. Bonds4

About 1-[(2-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid

1-[(2-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid (PubChem CID 3519109) has the molecular formula C20H19F4NO2 and a molecular weight of 381.37 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
PubChem CID3519109
Molecular FormulaC20H19F4NO2
Molecular Weight381.37 g/mol
Exact Mass381.14
IUPAC Name1-[(2-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2cccc(C(F)(F)F)c2)c2ccccc2F)C1
InChIInChI=1S/C20H19F4NO2/c21-17-9-2-1-8-16(17)18(25-10-4-6-14(12-25)19(26)27)13-5-3-7-15(11-13)20(22,23)24/h1-3,5,7-9,11,14,18H,4,6,10,12H2,(H,26,27)
InChIKeyXTQLIZCCFHIWKI-UHFFFAOYSA-N
XLogP4.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid (CID 3519109) is 1-[(2-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(c2cccc(C(F)(F)F)c2)c2ccccc2F)C1.
What is the InChIKey of 1-[(2-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is XTQLIZCCFHIWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4NO2/c21-17-9-2-1-8-16(17)18(25-10-4-6-14(12-25)19(26)27)13-5-3-7-15(11-13)20(22,23)24/h1-3,5,7-9,11,14,18H,4,6,10,12H2,(H,26,27).
What are the key properties of 1-[(2-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
1-[(2-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 381.37 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3519109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).