2-chloro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone

C15H17ClF3NO — CID 174485792

IUPAC2-chloro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
SMILESCC1(c2cccc(C(F)(F)F)c2)CCN(C(=O)CCl)CC1
InChIInChI=1S/C15H17ClF3NO/c1-14(5-7-20(8-6-14)13(21)10-16)11-3-2-4-12(9-11)15(17,18)19/h2-4,9H,5-8,10H2,1H3
InChIKeyUNPGTJUSFDSHKG-UHFFFAOYSA-N
MW319.75 g/mol
LogP3.82
Rot. Bonds2

About 2-chloro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone

2-chloro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone (PubChem CID 174485792) has the molecular formula C15H17ClF3NO and a molecular weight of 319.75 g/mol. Its IUPAC name is 2-chloro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
PubChem CID174485792
Molecular FormulaC15H17ClF3NO
Molecular Weight319.75 g/mol
Exact Mass319.10
IUPAC Name2-chloro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
SMILESCC1(c2cccc(C(F)(F)F)c2)CCN(C(=O)CCl)CC1
InChIInChI=1S/C15H17ClF3NO/c1-14(5-7-20(8-6-14)13(21)10-16)11-3-2-4-12(9-11)15(17,18)19/h2-4,9H,5-8,10H2,1H3
InChIKeyUNPGTJUSFDSHKG-UHFFFAOYSA-N
XLogP3.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-bicyclo[1.1.0]butanyl-[3-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 167799782
2-chloro-1-[4-(4-chlorophenyl)-4-methylpiperidin-1-yl]ethanone
CID 166414867
4-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 63156452
1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 56901291
4-methoxycarbonyl-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 152780099
tert-butyl 4-(acetyloxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 91320906
(2R)-2-hydroxy-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-methylbutan-1-one
CID 95873840
1-[4-phenyl-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone
CID 14649985
5-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 131943491
(4-hydroxy-4-methylazepan-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 107406050
1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 68523754
1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(5-methyl-1H-indol-3-yl)ethanone
CID 172890602

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone (CID 174485792) is 2-chloro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone is CC1(c2cccc(C(F)(F)F)c2)CCN(C(=O)CCl)CC1.
What is the InChIKey of 2-chloro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone?
The InChIKey is UNPGTJUSFDSHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3NO/c1-14(5-7-20(8-6-14)13(21)10-16)11-3-2-4-12(9-11)15(17,18)19/h2-4,9H,5-8,10H2,1H3.
What are the key properties of 2-chloro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone?
2-chloro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone has a molecular weight of 319.75 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 174485792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).