1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid

C14H13F3N2O2 — CID 43331019

IUPAC1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
SMILESN#Cc1cc(C(F)(F)F)ccc1N1CCCC(C(=O)O)C1
InChIInChI=1S/C14H13F3N2O2/c15-14(16,17)11-3-4-12(10(6-11)7-18)19-5-1-2-9(8-19)13(20)21/h3-4,6,9H,1-2,5,8H2,(H,20,21)
InChIKeyZFDGGTHGKTVVHB-UHFFFAOYSA-N
MW298.26 g/mol
LogP2.88
Rot. Bonds2

About 1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid

1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid (PubChem CID 43331019) 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-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
PubChem CID43331019
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
SMILESN#Cc1cc(C(F)(F)F)ccc1N1CCCC(C(=O)O)C1
InChIInChI=1S/C14H13F3N2O2/c15-14(16,17)11-3-4-12(10(6-11)7-18)19-5-1-2-9(8-19)13(20)21/h3-4,6,9H,1-2,5,8H2,(H,20,21)
InChIKeyZFDGGTHGKTVVHB-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

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Related Compounds

8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrido[1,2-a]quinoline-5-carboxylic acid
CID 45955992
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
N-(2-Cyano-4-trifluoromethylphenyl)-4-piperidone
CID 22615393
6-Cyano-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
CID 22639003
1-[2-Cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 43331017
1-(4-Cyano-2-fluorophenyl)piperidine-3-carboxylic acid
CID 43656950
2-Oxo-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 57606417
3-[1-[4-(Trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid
CID 57606437
2-[1-[4-(Trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 57606506
2-[1-(2-Cyano-3-fluorophenyl)piperidin-4-yl]acetic acid
CID 57961901

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid (CID 43331019) is 1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid is N#Cc1cc(C(F)(F)F)ccc1N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?
The InChIKey is ZFDGGTHGKTVVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c15-14(16,17)11-3-4-12(10(6-11)7-18)19-5-1-2-9(8-19)13(20)21/h3-4,6,9H,1-2,5,8H2,(H,20,21).
What are the key properties of 1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?
1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-3-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-3-carboxylic acid is sourced from PubChem (CID 43331019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).