1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxylic acid

C15H18F3NO2 — CID 3934113

IUPAC1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxylic acid
SMILESCC(c1cccc(C(F)(F)F)c1)N1CCCC(C(=O)O)C1
InChIInChI=1S/C15H18F3NO2/c1-10(19-7-3-5-12(9-19)14(20)21)11-4-2-6-13(8-11)15(16,17)18/h2,4,6,8,10,12H,3,5,7,9H2,1H3,(H,20,21)
InChIKeyWAJOUXMLAFZQRC-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.56
Rot. Bonds3

About 1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxylic acid

1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxylic acid (PubChem CID 3934113) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxylic acid
PubChem CID3934113
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxylic acid
SMILESCC(c1cccc(C(F)(F)F)c1)N1CCCC(C(=O)O)C1
InChIInChI=1S/C15H18F3NO2/c1-10(19-7-3-5-12(9-19)14(20)21)11-4-2-6-13(8-11)15(16,17)18/h2,4,6,8,10,12H,3,5,7,9H2,1H3,(H,20,21)
InChIKeyWAJOUXMLAFZQRC-UHFFFAOYSA-N
XLogP3.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxylic acid (CID 3934113) is 1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxylic acid is CC(c1cccc(C(F)(F)F)c1)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxylic acid?
The InChIKey is WAJOUXMLAFZQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-10(19-7-3-5-12(9-19)14(20)21)11-4-2-6-13(8-11)15(16,17)18/h2,4,6,8,10,12H,3,5,7,9H2,1H3,(H,20,21).
What are the key properties of 1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxylic acid?
1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxylic acid has a molecular weight of 301.31 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3934113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).