6-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid

C13H13F4NO2 — CID 107290045

IUPAC6-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCC(c2ccc(F)c(C(F)(F)F)c2)N1
InChIInChI=1S/C13H13F4NO2/c14-9-5-4-7(6-8(9)13(15,16)17)10-2-1-3-11(18-10)12(19)20/h4-6,10-11,18H,1-3H2,(H,19,20)
InChIKeyFVXZOAJKBQWBEJ-UHFFFAOYSA-N
MW291.24 g/mol
LogP3.11
Rot. Bonds2

About 6-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid

6-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid (PubChem CID 107290045) has the molecular formula C13H13F4NO2 and a molecular weight of 291.24 g/mol. Its IUPAC name is 6-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid
PubChem CID107290045
Molecular FormulaC13H13F4NO2
Molecular Weight291.24 g/mol
Exact Mass291.09
IUPAC Name6-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCC(c2ccc(F)c(C(F)(F)F)c2)N1
InChIInChI=1S/C13H13F4NO2/c14-9-5-4-7(6-8(9)13(15,16)17)10-2-1-3-11(18-10)12(19)20/h4-6,10-11,18H,1-3H2,(H,19,20)
InChIKeyFVXZOAJKBQWBEJ-UHFFFAOYSA-N
XLogP3.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid?
The IUPAC name of 6-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid (CID 107290045) is 6-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 6-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid?
The canonical SMILES for 6-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid is O=C(O)C1CCCC(c2ccc(F)c(C(F)(F)F)c2)N1.
What is the InChIKey of 6-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid?
The InChIKey is FVXZOAJKBQWBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO2/c14-9-5-4-7(6-8(9)13(15,16)17)10-2-1-3-11(18-10)12(19)20/h4-6,10-11,18H,1-3H2,(H,19,20).
What are the key properties of 6-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid?
6-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid has a molecular weight of 291.24 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 107290045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).