3-methyl-1-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]butan-2-one

C11H18F3NO — CID 159728864

IUPAC3-methyl-1-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]butan-2-one
SMILESCC(C)C(=O)C[C@@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H18F3NO/c1-8(2)10(16)5-9-3-4-15(6-9)7-11(12,13)14/h8-9H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyNFZXISQJEZEXEZ-VIFPVBQESA-N
MW237.26 g/mol
LogP2.49
Rot. Bonds4

About 3-methyl-1-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]butan-2-one

3-methyl-1-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]butan-2-one (PubChem CID 159728864) has the molecular formula C11H18F3NO and a molecular weight of 237.26 g/mol. Its IUPAC name is 3-methyl-1-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]butan-2-one
PubChem CID159728864
Molecular FormulaC11H18F3NO
Molecular Weight237.26 g/mol
Exact Mass237.13
IUPAC Name3-methyl-1-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]butan-2-one
SMILESCC(C)C(=O)C[C@@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H18F3NO/c1-8(2)10(16)5-9-3-4-15(6-9)7-11(12,13)14/h8-9H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyNFZXISQJEZEXEZ-VIFPVBQESA-N
XLogP2.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,1,1-Trifluoro-3-(1-methylpyrrolidin-3-yl)propan-2-one
CID 58049271
1,1,1-trifluoro-3-[(3S)-1-(3-methylbutyl)pyrrolidin-3-yl]propan-2-one
CID 59085041
1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]-2-methylpropan-1-one
CID 59668708
1-[(3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidin-3-yl]ethanone
CID 59800149
1-[(3S,4S)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidin-3-yl]ethanone
CID 59800171
7,7,7-Trifluoro-2-methyl-4-pyrrolidin-1-ylheptan-3-one
CID 70799966
1-(4-Fluoro-1-methylpyrrolidin-2-yl)-2-methylpropan-1-one
CID 72352942
1-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-2-methylpropan-1-one
CID 89692017
5-(4-Ethyl-1-methylpyrrolidin-2-yl)-1,1,1-trifluoro-3,4-dimethylpentan-2-one
CID 90809670
1-[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one
CID 122532928
1-[(2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one
CID 122532929
1-[(2S)-4-fluoro-1-methylpyrrolidin-2-yl]-2-methylpropan-1-one
CID 129213480

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]butan-2-one?
The IUPAC name of 3-methyl-1-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]butan-2-one (CID 159728864) is 3-methyl-1-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]butan-2-one?
The canonical SMILES for 3-methyl-1-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]butan-2-one is CC(C)C(=O)C[C@@H]1CCN(CC(F)(F)F)C1.
What is the InChIKey of 3-methyl-1-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]butan-2-one?
The InChIKey is NFZXISQJEZEXEZ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18F3NO/c1-8(2)10(16)5-9-3-4-15(6-9)7-11(12,13)14/h8-9H,3-7H2,1-2H3/t9-/m0/s1.
What are the key properties of 3-methyl-1-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]butan-2-one?
3-methyl-1-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]butan-2-one has a molecular weight of 237.26 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]butan-2-one is sourced from PubChem (CID 159728864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).