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

C12H20F3NO — CID 130457177

IUPAC2,2-dimethyl-1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]butan-1-one
SMILESCCC(C)(C)C(=O)[C@@H]1CCCN1CC(F)(F)F
InChIInChI=1S/C12H20F3NO/c1-4-11(2,3)10(17)9-6-5-7-16(9)8-12(13,14)15/h9H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyIOCBVLMLYKNGLY-VIFPVBQESA-N
MW251.29 g/mol
LogP3.02
Rot. Bonds4

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

2,2-dimethyl-1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]butan-1-one (PubChem CID 130457177) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]butan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]butan-1-one
PubChem CID130457177
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name2,2-dimethyl-1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]butan-1-one
SMILESCCC(C)(C)C(=O)[C@@H]1CCCN1CC(F)(F)F
InChIInChI=1S/C12H20F3NO/c1-4-11(2,3)10(17)9-6-5-7-16(9)8-12(13,14)15/h9H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyIOCBVLMLYKNGLY-VIFPVBQESA-N
XLogP3.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]butan-1-one?
The IUPAC name of 2,2-dimethyl-1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]butan-1-one (CID 130457177) is 2,2-dimethyl-1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]butan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]butan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]butan-1-one is CCC(C)(C)C(=O)[C@@H]1CCCN1CC(F)(F)F.
What is the InChIKey of 2,2-dimethyl-1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]butan-1-one?
The InChIKey is IOCBVLMLYKNGLY-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20F3NO/c1-4-11(2,3)10(17)9-6-5-7-16(9)8-12(13,14)15/h9H,4-8H2,1-3H3/t9-/m0/s1.
What are the key properties of 2,2-dimethyl-1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]butan-1-one?
2,2-dimethyl-1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]butan-1-one has a molecular weight of 251.29 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]butan-1-one is sourced from PubChem (CID 130457177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).