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

C20H19BrF3NO2 — CID 3366266

IUPAC1-[(3-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2cccc(Br)c2)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C20H19BrF3NO2/c21-15-7-3-5-13(11-15)18(25-10-4-6-14(12-25)19(26)27)16-8-1-2-9-17(16)20(22,23)24/h1-3,5,7-9,11,14,18H,4,6,10,12H2,(H,26,27)
InChIKeyGPIIQPKXYTWYDM-UHFFFAOYSA-N
MW442.28 g/mol
LogP5.35
Rot. Bonds4

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

1-[(3-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid (PubChem CID 3366266) has the molecular formula C20H19BrF3NO2 and a molecular weight of 442.28 g/mol. Its IUPAC name is 1-[(3-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
PubChem CID3366266
Molecular FormulaC20H19BrF3NO2
Molecular Weight442.28 g/mol
Exact Mass441.06
IUPAC Name1-[(3-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2cccc(Br)c2)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C20H19BrF3NO2/c21-15-7-3-5-13(11-15)18(25-10-4-6-14(12-25)19(26)27)16-8-1-2-9-17(16)20(22,23)24/h1-3,5,7-9,11,14,18H,4,6,10,12H2,(H,26,27)
InChIKeyGPIIQPKXYTWYDM-UHFFFAOYSA-N
XLogP5.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.28
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid (CID 3366266) is 1-[(3-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(c2cccc(Br)c2)c2ccccc2C(F)(F)F)C1.
What is the InChIKey of 1-[(3-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is GPIIQPKXYTWYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrF3NO2/c21-15-7-3-5-13(11-15)18(25-10-4-6-14(12-25)19(26)27)16-8-1-2-9-17(16)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-[(3-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
1-[(3-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 442.28 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3366266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).