2-methyl-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one

C18H24F3NO — CID 50976131

IUPAC2-methyl-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCCC(CCc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C18H24F3NO/c1-13(2)17(23)22-11-5-6-14(12-22)9-10-15-7-3-4-8-16(15)18(19,20)21/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3
InChIKeyHSKPHSQOFYBPHP-UHFFFAOYSA-N
MW327.39 g/mol
LogP4.53
Rot. Bonds4

About 2-methyl-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one

2-methyl-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one (PubChem CID 50976131) has the molecular formula C18H24F3NO and a molecular weight of 327.39 g/mol. Its IUPAC name is 2-methyl-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one
PubChem CID50976131
Molecular FormulaC18H24F3NO
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC Name2-methyl-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCCC(CCc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C18H24F3NO/c1-13(2)17(23)22-11-5-6-14(12-22)9-10-15-7-3-4-8-16(15)18(19,20)21/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3
InChIKeyHSKPHSQOFYBPHP-UHFFFAOYSA-N
XLogP4.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one
CID 95136879
2-hydroxy-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone
CID 56866872
(3S)-N-ethyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxamide
CID 95714573
N-[2-oxo-2-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethyl]methanesulfonamide
CID 56880960
N,N-dimethyl-4-oxo-4-[(3R)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]butanamide
CID 42510380
pyridin-2-yl-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methanone
CID 56861683
N-methyl-N-propan-2-yl-2-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]acetamide
CID 56915391
1,2-oxazol-3-yl-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methanone
CID 56880036
(4-methyl-1H-pyrrol-2-yl)-[(3R)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methanone
CID 95476360
(3-methylimidazol-4-yl)-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methanone
CID 56867190
1H-pyrazol-5-yl-[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methanone
CID 95399020
thiadiazol-4-yl-[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methanone
CID 42122916

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one (CID 50976131) is 2-methyl-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one is CC(C)C(=O)N1CCCC(CCc2ccccc2C(F)(F)F)C1.
What is the InChIKey of 2-methyl-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one?
The InChIKey is HSKPHSQOFYBPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO/c1-13(2)17(23)22-11-5-6-14(12-22)9-10-15-7-3-4-8-16(15)18(19,20)21/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3.
What are the key properties of 2-methyl-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one?
2-methyl-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one has a molecular weight of 327.39 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 50976131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).