2-chloro-1-(2,3-difluoro-4-nitrophenyl)ethanone

C8H4ClF2NO3 — CID 131580406

IUPAC2-chloro-1-(2,3-difluoro-4-nitrophenyl)ethanone
SMILESO=C(CCl)c1ccc([N+](=O)[O-])c(F)c1F
InChIInChI=1S/C8H4ClF2NO3/c9-3-6(13)4-1-2-5(12(14)15)8(11)7(4)10/h1-2H,3H2
InChIKeyMGQLWQYXASWWLK-UHFFFAOYSA-N
MW235.57 g/mol
LogP2.29
Rot. Bonds3

About 2-chloro-1-(2,3-difluoro-4-nitrophenyl)ethanone

2-chloro-1-(2,3-difluoro-4-nitrophenyl)ethanone (PubChem CID 131580406) has the molecular formula C8H4ClF2NO3 and a molecular weight of 235.57 g/mol. Its IUPAC name is 2-chloro-1-(2,3-difluoro-4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(2,3-difluoro-4-nitrophenyl)ethanone
PubChem CID131580406
Molecular FormulaC8H4ClF2NO3
Molecular Weight235.57 g/mol
Exact Mass234.98
IUPAC Name2-chloro-1-(2,3-difluoro-4-nitrophenyl)ethanone
SMILESO=C(CCl)c1ccc([N+](=O)[O-])c(F)c1F
InChIInChI=1S/C8H4ClF2NO3/c9-3-6(13)4-1-2-5(12(14)15)8(11)7(4)10/h1-2H,3H2
InChIKeyMGQLWQYXASWWLK-UHFFFAOYSA-N
XLogP2.29
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.57
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-(2,3-difluoro-4-methylphenyl)ethanone
CID 130981144
1-(5-bromo-2-fluoro-3-nitrophenyl)-2-chloroethanone
CID 131626004
2-chloro-1-(2,3-difluoro-4-hydroxyphenyl)ethanone
CID 130769171
2-chloro-3-fluoro-4-nitrobenzoic acid
CID 119001973
2-chloro-1-(6-fluoro-2-methyl-3-nitrophenyl)ethanone
CID 131480552
6-(2-chloroacetyl)-3-fluoro-2-nitrobenzaldehyde
CID 171015569
2-chloro-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone
CID 171028738
6-(2-chloroacetyl)-2-formyl-3-nitrobenzonitrile
CID 171018902
3-fluoro-4-nitro-2-phosphanylbenzoic acid
CID 163242077
1-(3-fluoro-2-hydroxy-4-nitrophenyl)ethanone
CID 171021470
2-chloro-1-(2-chloro-6-methyl-3-nitrophenyl)ethanone
CID 131434082
2-fluoro-3,4-dinitrobenzoic acid
CID 22925593

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2,3-difluoro-4-nitrophenyl)ethanone?
The IUPAC name of 2-chloro-1-(2,3-difluoro-4-nitrophenyl)ethanone (CID 131580406) is 2-chloro-1-(2,3-difluoro-4-nitrophenyl)ethanone.
What is the SMILES notation for 2-chloro-1-(2,3-difluoro-4-nitrophenyl)ethanone?
The canonical SMILES for 2-chloro-1-(2,3-difluoro-4-nitrophenyl)ethanone is O=C(CCl)c1ccc([N+](=O)[O-])c(F)c1F.
What is the InChIKey of 2-chloro-1-(2,3-difluoro-4-nitrophenyl)ethanone?
The InChIKey is MGQLWQYXASWWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF2NO3/c9-3-6(13)4-1-2-5(12(14)15)8(11)7(4)10/h1-2H,3H2.
What are the key properties of 2-chloro-1-(2,3-difluoro-4-nitrophenyl)ethanone?
2-chloro-1-(2,3-difluoro-4-nitrophenyl)ethanone has a molecular weight of 235.57 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2,3-difluoro-4-nitrophenyl)ethanone is sourced from PubChem (CID 131580406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).