1-[(3-methylphenyl)methyl]-6-(trifluoromethyl)piperidin-2-one

C14H16F3NO — CID 177029919

IUPAC1-[(3-methylphenyl)methyl]-6-(trifluoromethyl)piperidin-2-one
SMILESCc1cccc(CN2C(=O)CCCC2C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO/c1-10-4-2-5-11(8-10)9-18-12(14(15,16)17)6-3-7-13(18)19/h2,4-5,8,12H,3,6-7,9H2,1H3
InChIKeyQFLOAONSHAOQMJ-UHFFFAOYSA-N
MW271.28 g/mol
LogP3.44
Rot. Bonds2

About 1-[(3-methylphenyl)methyl]-6-(trifluoromethyl)piperidin-2-one

1-[(3-methylphenyl)methyl]-6-(trifluoromethyl)piperidin-2-one (PubChem CID 177029919) has the molecular formula C14H16F3NO and a molecular weight of 271.28 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-6-(trifluoromethyl)piperidin-2-one.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-6-(trifluoromethyl)piperidin-2-one
PubChem CID177029919
Molecular FormulaC14H16F3NO
Molecular Weight271.28 g/mol
Exact Mass271.12
IUPAC Name1-[(3-methylphenyl)methyl]-6-(trifluoromethyl)piperidin-2-one
SMILESCc1cccc(CN2C(=O)CCCC2C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO/c1-10-4-2-5-11(8-10)9-18-12(14(15,16)17)6-3-7-13(18)19/h2,4-5,8,12H,3,6-7,9H2,1H3
InChIKeyQFLOAONSHAOQMJ-UHFFFAOYSA-N
XLogP3.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(6S)-1-benzyl-6-(2-hydroxypropan-2-yl)piperidin-2-one
CID 101333052
(3aR,9aS)-1-(2-aminoacetyl)-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110137768
(3aS,9aR)-4-[(3-methylphenyl)methyl]-1-(2-methylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110137297
(4aS,8aR)-6-[(3-methylphenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133115959
(3aS,9aR)-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110137306
(3S)-3-methyl-4-[(3-methylphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione
CID 165423646
(5S)-1-benzyl-5-tert-butylpyrrolidin-2-one
CID 141337970
3-[1-[(3-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile
CID 153412138
3-[(3aR,9aS)-4-[(3-methylphenyl)methyl]-5-oxo-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]propanamide;formic acid
CID 171688217
tert-butyl 5-[(3-fluorophenyl)methyl]-6-oxo-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carboxylate
CID 178143440
3-ethyl-1-[(3-methylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 78411686
1-benzyl-6-methoxypiperidin-2-one
CID 10036374

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]-6-(trifluoromethyl)piperidin-2-one?
The IUPAC name of 1-[(3-methylphenyl)methyl]-6-(trifluoromethyl)piperidin-2-one (CID 177029919) is 1-[(3-methylphenyl)methyl]-6-(trifluoromethyl)piperidin-2-one.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-6-(trifluoromethyl)piperidin-2-one?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-6-(trifluoromethyl)piperidin-2-one is Cc1cccc(CN2C(=O)CCCC2C(F)(F)F)c1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-6-(trifluoromethyl)piperidin-2-one?
The InChIKey is QFLOAONSHAOQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO/c1-10-4-2-5-11(8-10)9-18-12(14(15,16)17)6-3-7-13(18)19/h2,4-5,8,12H,3,6-7,9H2,1H3.
What are the key properties of 1-[(3-methylphenyl)methyl]-6-(trifluoromethyl)piperidin-2-one?
1-[(3-methylphenyl)methyl]-6-(trifluoromethyl)piperidin-2-one has a molecular weight of 271.28 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-6-(trifluoromethyl)piperidin-2-one is sourced from PubChem (CID 177029919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).