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

C8H13F2NO — CID 59668915

IUPAC1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)[C@@H]1CC(F)(F)CN1
InChIInChI=1S/C8H13F2NO/c1-5(2)7(12)6-3-8(9,10)4-11-6/h5-6,11H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyCDSBGGCDCYNYBJ-LURJTMIESA-N
MW177.19 g/mol
LogP1.21
Rot. Bonds2

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

1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-methylpropan-1-one (PubChem CID 59668915) has the molecular formula C8H13F2NO and a molecular weight of 177.19 g/mol. Its IUPAC name is 1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-methylpropan-1-one
PubChem CID59668915
Molecular FormulaC8H13F2NO
Molecular Weight177.19 g/mol
Exact Mass177.10
IUPAC Name1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)[C@@H]1CC(F)(F)CN1
InChIInChI=1S/C8H13F2NO/c1-5(2)7(12)6-3-8(9,10)4-11-6/h5-6,11H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyCDSBGGCDCYNYBJ-LURJTMIESA-N
XLogP1.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.19
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-methylpropan-1-one (CID 59668915) is 1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-methylpropan-1-one is CC(C)C(=O)[C@@H]1CC(F)(F)CN1.
What is the InChIKey of 1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-methylpropan-1-one?
The InChIKey is CDSBGGCDCYNYBJ-LURJTMIESA-N. The full InChI is InChI=1S/C8H13F2NO/c1-5(2)7(12)6-3-8(9,10)4-11-6/h5-6,11H,3-4H2,1-2H3/t6-/m0/s1.
What are the key properties of 1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-methylpropan-1-one?
1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-methylpropan-1-one has a molecular weight of 177.19 g/mol, XLogP of 1.21, 2 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-methylpropan-1-one is sourced from PubChem (CID 59668915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).