2-chloro-1-(2,4-difluorophenyl)butan-1-one

C10H9ClF2O — CID 130136877

IUPAC2-chloro-1-(2,4-difluorophenyl)butan-1-one
SMILESCCC(Cl)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C10H9ClF2O/c1-2-8(11)10(14)7-4-3-6(12)5-9(7)13/h3-5,8H,2H2,1H3
InChIKeyGCBPRBMQKJIMAO-UHFFFAOYSA-N
MW218.63 g/mol
LogP3.16
Rot. Bonds3

About 2-chloro-1-(2,4-difluorophenyl)butan-1-one

2-chloro-1-(2,4-difluorophenyl)butan-1-one (PubChem CID 130136877) has the molecular formula C10H9ClF2O and a molecular weight of 218.63 g/mol. Its IUPAC name is 2-chloro-1-(2,4-difluorophenyl)butan-1-one.

Molecular Properties

Compound Name2-chloro-1-(2,4-difluorophenyl)butan-1-one
PubChem CID130136877
Molecular FormulaC10H9ClF2O
Molecular Weight218.63 g/mol
Exact Mass218.03
IUPAC Name2-chloro-1-(2,4-difluorophenyl)butan-1-one
SMILESCCC(Cl)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C10H9ClF2O/c1-2-8(11)10(14)7-4-3-6(12)5-9(7)13/h3-5,8H,2H2,1H3
InChIKeyGCBPRBMQKJIMAO-UHFFFAOYSA-N
XLogP3.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.63
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-difluorophenyl)-2-methylbutan-1-one
CID 43160006
2-chloro-1-(4-fluorophenyl)butan-1-one
CID 15459067
(2S)-2-bromo-1-(2,4-difluorophenyl)propan-1-one
CID 9106630
2,4-difluoro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 93032270
2-(2,4-difluorobenzoyl)propanedioic acid
CID 19379743
1-but-1-en-2-yl-2,4-difluorobenzene
CID 57095622
2,3-dibromo-1-(2,4-difluorophenyl)propan-1-one
CID 130136876
4-(2,4-difluorophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414908
1-(2,4-difluorophenyl)-2-[propan-2-yl(propyl)amino]propan-1-one
CID 43795408
2-(2,4-difluorobenzoyl)propanedioate
CID 19379742
2-[butan-2-yl-(2,4-difluorobenzoyl)amino]acetic acid
CID 54925865
2,4-difluoro-N-pent-1-yn-3-ylbenzamide
CID 103579084

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2,4-difluorophenyl)butan-1-one?
The IUPAC name of 2-chloro-1-(2,4-difluorophenyl)butan-1-one (CID 130136877) is 2-chloro-1-(2,4-difluorophenyl)butan-1-one.
What is the SMILES notation for 2-chloro-1-(2,4-difluorophenyl)butan-1-one?
The canonical SMILES for 2-chloro-1-(2,4-difluorophenyl)butan-1-one is CCC(Cl)C(=O)c1ccc(F)cc1F.
What is the InChIKey of 2-chloro-1-(2,4-difluorophenyl)butan-1-one?
The InChIKey is GCBPRBMQKJIMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2O/c1-2-8(11)10(14)7-4-3-6(12)5-9(7)13/h3-5,8H,2H2,1H3.
What are the key properties of 2-chloro-1-(2,4-difluorophenyl)butan-1-one?
2-chloro-1-(2,4-difluorophenyl)butan-1-one has a molecular weight of 218.63 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2,4-difluorophenyl)butan-1-one is sourced from PubChem (CID 130136877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).