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

C8H12ClF2NO2 — CID 129496381

IUPAC3-chloro-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCCl)N1CC(F)(F)C[C@H]1CO
InChIInChI=1S/C8H12ClF2NO2/c9-2-1-7(14)12-5-8(10,11)3-6(12)4-13/h6,13H,1-5H2/t6-/m0/s1
InChIKeyDQYJIWAXKSKFFF-LURJTMIESA-N
MW227.64 g/mol
LogP0.84
Rot. Bonds3

About 3-chloro-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

3-chloro-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 129496381) has the molecular formula C8H12ClF2NO2 and a molecular weight of 227.64 g/mol. Its IUPAC name is 3-chloro-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID129496381
Molecular FormulaC8H12ClF2NO2
Molecular Weight227.64 g/mol
Exact Mass227.05
IUPAC Name3-chloro-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCCl)N1CC(F)(F)C[C@H]1CO
InChIInChI=1S/C8H12ClF2NO2/c9-2-1-7(14)12-5-8(10,11)3-6(12)4-13/h6,13H,1-5H2/t6-/m0/s1
InChIKeyDQYJIWAXKSKFFF-LURJTMIESA-N
XLogP0.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.64
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 129498929
1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 147076228
1-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 58790405
3-chloro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 61409554
benzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 167742193
[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-pyrrolidin-2-ylmethanone
CID 121204077
[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 129499909
(4,4-difluoro-1-methylpyrrolidin-2-yl)methanol;tungsten
CID 170766869
3-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 154220517
tert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 177223139
4-(2-cyano-4,4-difluoropyrrolidin-1-yl)-4-oxobutanoic acid;ethane
CID 169106255
2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol
CID 121204065

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-chloro-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (CID 129496381) is 3-chloro-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is O=C(CCCl)N1CC(F)(F)C[C@H]1CO.
What is the InChIKey of 3-chloro-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is DQYJIWAXKSKFFF-LURJTMIESA-N. The full InChI is InChI=1S/C8H12ClF2NO2/c9-2-1-7(14)12-5-8(10,11)3-6(12)4-13/h6,13H,1-5H2/t6-/m0/s1.
What are the key properties of 3-chloro-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
3-chloro-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 227.64 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 129496381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).