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

C13H14ClF4NO2 — CID 66731710

IUPAC2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCNC(c2ccc(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C13H13F4NO2.ClH/c14-10-5-7(1-2-9(10)13(15,16)17)11-6-8(12(19)20)3-4-18-11;/h1-2,5,8,11,18H,3-4,6H2,(H,19,20);1H
InChIKeyBBUPJWPDURKSQZ-UHFFFAOYSA-N
MW327.71 g/mol
LogP3.39
Rot. Bonds2

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

2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 66731710) has the molecular formula C13H14ClF4NO2 and a molecular weight of 327.71 g/mol. Its IUPAC name is 2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID66731710
Molecular FormulaC13H14ClF4NO2
Molecular Weight327.71 g/mol
Exact Mass327.06
IUPAC Name2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCNC(c2ccc(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C13H13F4NO2.ClH/c14-10-5-7(1-2-9(10)13(15,16)17)11-6-8(12(19)20)3-4-18-11;/h1-2,5,8,11,18H,3-4,6H2,(H,19,20);1H
InChIKeyBBUPJWPDURKSQZ-UHFFFAOYSA-N
XLogP3.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.71
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride (CID 66731710) is 2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCNC(c2ccc(C(F)(F)F)c(F)c2)C1.
What is the InChIKey of 2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is BBUPJWPDURKSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO2.ClH/c14-10-5-7(1-2-9(10)13(15,16)17)11-6-8(12(19)20)3-4-18-11;/h1-2,5,8,11,18H,3-4,6H2,(H,19,20);1H.
What are the key properties of 2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride?
2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 327.71 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 66731710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).