3,3,3-trifluoro-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one

C11H18F3NO — CID 118444478

IUPAC3,3,3-trifluoro-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one
SMILESCC(C)[C@]1(C)CCN(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C11H18F3NO/c1-8(2)10(3)4-5-15(7-10)9(16)6-11(12,13)14/h8H,4-7H2,1-3H3/t10-/m1/s1
InChIKeyLSEIXWAOGGBDSN-SNVBAGLBSA-N
MW237.26 g/mol
LogP2.83
Rot. Bonds2

About 3,3,3-trifluoro-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one

3,3,3-trifluoro-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one (PubChem CID 118444478) has the molecular formula C11H18F3NO and a molecular weight of 237.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one
PubChem CID118444478
Molecular FormulaC11H18F3NO
Molecular Weight237.26 g/mol
Exact Mass237.13
IUPAC Name3,3,3-trifluoro-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one
SMILESCC(C)[C@]1(C)CCN(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C11H18F3NO/c1-8(2)10(3)4-5-15(7-10)9(16)6-11(12,13)14/h8H,4-7H2,1-3H3/t10-/m1/s1
InChIKeyLSEIXWAOGGBDSN-SNVBAGLBSA-N
XLogP2.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,2-Difluoro-5-azaspiro[2.4]heptan-5-yl)ethanone
CID 174315535
(2S)-1-(3,3-dimethylpyrrolidin-1-yl)-4,4-difluoro-2-methylbutan-1-one
CID 129348696
5-Methyl-2-(trifluoromethyl)-5-azaspiro[2.4]heptan-4-one
CID 10679320
N-pivaloyl-2-trifluoromethyl-2-methylpyrrolidine
CID 15672690
2,2-Difluoro-4-methyl-1-pyrrolidin-1-ylpentan-1-one
CID 57700536
1-(3,3-Difluoropyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 58116696
1-(4-Tert-butylpiperidin-1-yl)-3,3,3-trifluoropropan-1-one
CID 58395384
N-[(2R)-2-ethyl-3,3-dimethylbutyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 58573107
N-(2-ethyl-3,3-dimethylbutyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 58573548
1-(4-Tert-butylpiperidin-1-yl)-2,2,2-trifluoroethanone
CID 58756869
1-[4-(Difluoromethyl)-4-propan-2-ylpiperidin-1-yl]ethanone
CID 59351363
3-(2,2-Difluoroethyl)-1-ethylpyrrolidin-2-one
CID 67257295

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one (CID 118444478) is 3,3,3-trifluoro-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one is CC(C)[C@]1(C)CCN(C(=O)CC(F)(F)F)C1.
What is the InChIKey of 3,3,3-trifluoro-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one?
The InChIKey is LSEIXWAOGGBDSN-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H18F3NO/c1-8(2)10(3)4-5-15(7-10)9(16)6-11(12,13)14/h8H,4-7H2,1-3H3/t10-/m1/s1.
What are the key properties of 3,3,3-trifluoro-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one has a molecular weight of 237.26 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 118444478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).