1-[3-methyl-2-(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylpropan-2-one

C15H18F3NO — CID 70278046

IUPAC1-[3-methyl-2-(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylpropan-2-one
SMILESCC(=O)C(c1cccc(C)c1C(F)(F)F)N1CCCC1
InChIInChI=1S/C15H18F3NO/c1-10-6-5-7-12(13(10)15(16,17)18)14(11(2)20)19-8-3-4-9-19/h5-7,14H,3-4,8-9H2,1-2H3
InChIKeyQRMRSBPFNLABNW-UHFFFAOYSA-N
MW285.31 g/mol
LogP3.74
Rot. Bonds3

About 1-[3-methyl-2-(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylpropan-2-one

1-[3-methyl-2-(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylpropan-2-one (PubChem CID 70278046) has the molecular formula C15H18F3NO and a molecular weight of 285.31 g/mol. Its IUPAC name is 1-[3-methyl-2-(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylpropan-2-one.

Molecular Properties

Compound Name1-[3-methyl-2-(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylpropan-2-one
PubChem CID70278046
Molecular FormulaC15H18F3NO
Molecular Weight285.31 g/mol
Exact Mass285.13
IUPAC Name1-[3-methyl-2-(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylpropan-2-one
SMILESCC(=O)C(c1cccc(C)c1C(F)(F)F)N1CCCC1
InChIInChI=1S/C15H18F3NO/c1-10-6-5-7-12(13(10)15(16,17)18)14(11(2)20)19-8-3-4-9-19/h5-7,14H,3-4,8-9H2,1-2H3
InChIKeyQRMRSBPFNLABNW-UHFFFAOYSA-N
XLogP3.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-Methylphenyl)-2-pyrrolidin-1-yl-pentan-1-one
CID 11311147
Mfpvp
CID 163195978
2-Propanone, 1-(diethylamino)-3-(2,6-xylyl)-
CID 3022022
1-(3,4-Dimethylphenyl)-2-(pyrrolidin-1-yl)pentan-1-one
CID 129844569
2-(Pyrrolidin-1-yl)-1-(3-(trifluoromethyl)phenyl)ethan-1-one
CID 2411573
1-(4-Fluoro-3-methyl-phenyl)-2-pyrrolidin-1-yl-hexan-1-one
CID 164946389
3-Fluoro-1-phenyl-2-pyrrolidin-1-ylpentan-1-one
CID 166637371
1-(Dimethylamino)-1-phenylpropan-2-one
CID 13861525
1-[(2S)-1-benzylpyrrolidin-2-yl]ethanone
CID 15720196
1-(Dimethylamino)-1-phenylbutan-2-one
CID 57164436
8-[(4-Fluoro-3-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-one
CID 126818898
2-Methyl-a-Pyrrolidinopropiophenone
CID 91701045

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-2-(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylpropan-2-one?
The IUPAC name of 1-[3-methyl-2-(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylpropan-2-one (CID 70278046) is 1-[3-methyl-2-(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylpropan-2-one.
What is the SMILES notation for 1-[3-methyl-2-(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylpropan-2-one?
The canonical SMILES for 1-[3-methyl-2-(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylpropan-2-one is CC(=O)C(c1cccc(C)c1C(F)(F)F)N1CCCC1.
What is the InChIKey of 1-[3-methyl-2-(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylpropan-2-one?
The InChIKey is QRMRSBPFNLABNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO/c1-10-6-5-7-12(13(10)15(16,17)18)14(11(2)20)19-8-3-4-9-19/h5-7,14H,3-4,8-9H2,1-2H3.
What are the key properties of 1-[3-methyl-2-(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylpropan-2-one?
1-[3-methyl-2-(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylpropan-2-one has a molecular weight of 285.31 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-2-(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylpropan-2-one is sourced from PubChem (CID 70278046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).