(2S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid

C14H15F4NO2 — CID 129395291

IUPAC(2S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1Cc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C14H15F4NO2/c15-10-5-4-9(11(7-10)14(16,17)18)8-19-6-2-1-3-12(19)13(20)21/h4-5,7,12H,1-3,6,8H2,(H,20,21)/t12-/m0/s1
InChIKeyJJGKYPGBANQTNB-LBPRGKRZSA-N
MW305.27 g/mol
LogP3.28
Rot. Bonds3

About (2S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 129395291) has the molecular formula C14H15F4NO2 and a molecular weight of 305.27 g/mol. Its IUPAC name is (2S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID129395291
Molecular FormulaC14H15F4NO2
Molecular Weight305.27 g/mol
Exact Mass305.10
IUPAC Name(2S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1Cc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C14H15F4NO2/c15-10-5-4-9(11(7-10)14(16,17)18)8-19-6-2-1-3-12(19)13(20)21/h4-5,7,12H,1-3,6,8H2,(H,20,21)/t12-/m0/s1
InChIKeyJJGKYPGBANQTNB-LBPRGKRZSA-N
XLogP3.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,5-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 3500116
1-[(2,5-difluorophenyl)methyl]azepane-2-carboxylic acid
CID 64563952
1-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908716
1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 3958537
1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056522
1-[(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5175119
1-[(2-cyano-5-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 64770279
1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
CID 43443753
1-[(5-fluoro-2-nitrophenyl)methyl]azepane-2-carboxylic acid
CID 64563737
(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 158650976
(2S)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038870
1-[(3,5-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 105404580

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid (CID 129395291) is (2S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1Cc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of (2S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is JJGKYPGBANQTNB-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15F4NO2/c15-10-5-4-9(11(7-10)14(16,17)18)8-19-6-2-1-3-12(19)13(20)21/h4-5,7,12H,1-3,6,8H2,(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 305.27 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 129395291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).