1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

C14H13F3N2O2 — CID 43331017

IUPAC1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESN#Cc1cc(C(F)(F)F)ccc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C14H13F3N2O2/c15-14(16,17)11-1-2-12(10(7-11)8-18)19-5-3-9(4-6-19)13(20)21/h1-2,7,9H,3-6H2,(H,20,21)
InChIKeyXCIURQNXMOBNGP-UHFFFAOYSA-N
MW298.26 g/mol
LogP2.88
Rot. Bonds2

About 1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 43331017) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
PubChem CID43331017
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESN#Cc1cc(C(F)(F)F)ccc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C14H13F3N2O2/c15-14(16,17)11-1-2-12(10(7-11)8-18)19-5-3-9(4-6-19)13(20)21/h1-2,7,9H,3-6H2,(H,20,21)
InChIKeyXCIURQNXMOBNGP-UHFFFAOYSA-N
XLogP2.88
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-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

Related Compounds

Ethyl 1-(4-cyanophenyl)piperidine-4-carboxylate
CID 2779638
Ethyl 1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 68334864
1-(4-Cyano-2-fluorophenyl)piperidine-4-carboxylic acid
CID 43656953
1-(4-Cyano-2,6-difluorophenyl)piperidine-4-carboxylic acid
CID 81294734
2-{1-[4-Cyano-2-(trifluoromethyl)phenyl]-3-hydroxypiperidin-3-yl}acetamide
CID 137840330
1-(4-Trifluoromethylphenyl)piperidine-4-carboxylic acid
CID 11033023
4-Piperidinecarboxylic acid, 1-[3,5-bis(trifluoromethyl)phenyl]-
CID 11121391
4-(Piperidin-1-yl)-3-(trifluoromethyl)benzonitrile
CID 18542982
4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butanoic acid
CID 22337280
2-(4-Oxopiperidin-1-yl)-5-(trifluoromethyl)benzonitrile;prop-1-ene
CID 22615392
N-(2-Cyano-4-trifluoromethylphenyl)-4-piperidone
CID 22615393
2-(4-Methylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile
CID 43153498

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 43331017) is 1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is N#Cc1cc(C(F)(F)F)ccc1N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The InChIKey is XCIURQNXMOBNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c15-14(16,17)11-1-2-12(10(7-11)8-18)19-5-3-9(4-6-19)13(20)21/h1-2,7,9H,3-6H2,(H,20,21).
What are the key properties of 1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 298.26 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 43331017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).