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

C14H17ClF3NO2 — CID 140555403

IUPAC2-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCc1cc(C(F)(F)F)ccc1C1CC(C(=O)O)CCN1.Cl
InChIInChI=1S/C14H16F3NO2.ClH/c1-8-6-10(14(15,16)17)2-3-11(8)12-7-9(13(19)20)4-5-18-12;/h2-3,6,9,12,18H,4-5,7H2,1H3,(H,19,20);1H
InChIKeyDCBBGYGKSJEHBO-UHFFFAOYSA-N
MW323.74 g/mol
LogP3.56
Rot. Bonds2

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

2-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 140555403) has the molecular formula C14H17ClF3NO2 and a molecular weight of 323.74 g/mol. Its IUPAC name is 2-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID140555403
Molecular FormulaC14H17ClF3NO2
Molecular Weight323.74 g/mol
Exact Mass323.09
IUPAC Name2-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCc1cc(C(F)(F)F)ccc1C1CC(C(=O)O)CCN1.Cl
InChIInChI=1S/C14H16F3NO2.ClH/c1-8-6-10(14(15,16)17)2-3-11(8)12-7-9(13(19)20)4-5-18-12;/h2-3,6,9,12,18H,4-5,7H2,1H3,(H,19,20);1H
InChIKeyDCBBGYGKSJEHBO-UHFFFAOYSA-N
XLogP3.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-methyl-4-(trifluoromethyl)phenyl]pyrrolidine
CID 103693387
2-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride
CID 140555412
2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride
CID 66731710
2-(2-chlorophenyl)piperidine-4-carboxylic acid
CID 82388189
2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid;hydrochloride
CID 140555388
methyl (2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate;5-[(2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 159844224
4-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 102756356
2-(1,2,4-thiadiazol-5-yl)piperidine-4-carboxylic acid
CID 112716985
2-[2-methyl-5-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid
CID 103255428
(2S,4S)-2-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide;dihydrochloride
CID 120639496
2-[2-methyl-4-(trifluoromethyl)phenyl]cyclobutan-1-amine
CID 102756353
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpiperidine-4-carboxamide
CID 106738599

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 2-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride (CID 140555403) is 2-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride is Cc1cc(C(F)(F)F)ccc1C1CC(C(=O)O)CCN1.Cl.
What is the InChIKey of 2-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is DCBBGYGKSJEHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2.ClH/c1-8-6-10(14(15,16)17)2-3-11(8)12-7-9(13(19)20)4-5-18-12;/h2-3,6,9,12,18H,4-5,7H2,1H3,(H,19,20);1H.
What are the key properties of 2-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride?
2-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 323.74 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 140555403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).