1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

C8H13F2NO2 — CID 89305998

IUPAC1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC(F)(F)C[C@H]1CO
InChIInChI=1S/C8H13F2NO2/c1-2-7(13)11-5-8(9,10)3-6(11)4-12/h6,12H,2-5H2,1H3/t6-/m0/s1
InChIKeyCOUNJXRRPLKTMO-LURJTMIESA-N
MW193.19 g/mol
LogP0.62
Rot. Bonds2

About 1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 89305998) has the molecular formula C8H13F2NO2 and a molecular weight of 193.19 g/mol. Its IUPAC name is 1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID89305998
Molecular FormulaC8H13F2NO2
Molecular Weight193.19 g/mol
Exact Mass193.09
IUPAC Name1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC(F)(F)C[C@H]1CO
InChIInChI=1S/C8H13F2NO2/c1-2-7(13)11-5-8(9,10)3-6(11)4-12/h6,12H,2-5H2,1H3/t6-/m0/s1
InChIKeyCOUNJXRRPLKTMO-LURJTMIESA-N
XLogP0.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.19
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-(Hydroxymethyl)pyrrolidin-1-yl)ethan-1-one
CID 550996
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
CID 12444173
1-((2R)-2-(hydroxymethyl)pyrrolidin-1-yl)ethan-1-one
CID 39086618
Snyaqxzjwrdadv-zetcqymhsa-
CID 10888165
(2R)-2-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propanoic acid
CID 129503554
N-isovaleryl-l-prolinol
CID 28345604
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 53602072
(S)-2,2,2-Trifluoro-1-(2-(hydroxymethyl)pyrrolidin-1-yl)ethanone
CID 18660144
2,2,2-Trifluoro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
CID 21964114
1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 58790290
1-[4,4-Difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 58790405
2,2,2-trifluoro-1-[(2R)-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 59089286

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (CID 89305998) is 1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC(F)(F)C[C@H]1CO.
What is the InChIKey of 1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is COUNJXRRPLKTMO-LURJTMIESA-N. The full InChI is InChI=1S/C8H13F2NO2/c1-2-7(13)11-5-8(9,10)3-6(11)4-12/h6,12H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of 1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 193.19 g/mol, XLogP of 0.62, 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-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 89305998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).