1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one

C9H15F2NO — CID 59470824

IUPAC1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)[C@@H]1CC(F)(F)CN1
InChIInChI=1S/C9H15F2NO/c1-8(2,3)7(13)6-4-9(10,11)5-12-6/h6,12H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyPTDLYOVNEINDNL-LURJTMIESA-N
MW191.22 g/mol
LogP1.60
Rot. Bonds1

About 1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one

1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 59470824) has the molecular formula C9H15F2NO and a molecular weight of 191.22 g/mol. Its IUPAC name is 1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one
PubChem CID59470824
Molecular FormulaC9H15F2NO
Molecular Weight191.22 g/mol
Exact Mass191.11
IUPAC Name1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)[C@@H]1CC(F)(F)CN1
InChIInChI=1S/C9H15F2NO/c1-8(2,3)7(13)6-4-9(10,11)5-12-6/h6,12H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyPTDLYOVNEINDNL-LURJTMIESA-N
XLogP1.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4,4-Difluoropyrrolidin-2-yl)ethan-1-one
CID 21016049
1-(1-Tert-butyl-4,4-difluoropyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 58341258
1-[(2S)-4,4-difluoropyrrolidin-2-yl]ethan-1-one
CID 58605233
1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one
CID 59470738
1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one
CID 59470886
1-[(2S,4S)-1-tert-butyl-4-(trifluoromethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one
CID 59476928
1-(4,4-Difluoropyrrolidin-2-yl)-2-methylpropan-1-one
CID 59581067
1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-methylpropan-1-one
CID 59668715
1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-methylpropan-1-one
CID 59668879
1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-methylpropan-1-one
CID 59668915
1-[(2S)-4-fluoro-4-methylpyrrolidin-2-yl]propan-1-one
CID 68044448
1-[(2S)-4-fluoro-4-methylpyrrolidin-2-yl]-2-methylpropan-1-one
CID 68044509

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one (CID 59470824) is 1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)[C@@H]1CC(F)(F)CN1.
What is the InChIKey of 1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is PTDLYOVNEINDNL-LURJTMIESA-N. The full InChI is InChI=1S/C9H15F2NO/c1-8(2,3)7(13)6-4-9(10,11)5-12-6/h6,12H,4-5H2,1-3H3/t6-/m0/s1.
What are the key properties of 1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 191.22 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 59470824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).