1-chloro-3-(4-fluoro-2-nitrophenyl)propan-2-one

C9H7ClFNO3 — CID 170836910

IUPAC1-chloro-3-(4-fluoro-2-nitrophenyl)propan-2-one
SMILESO=C(CCl)Cc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7ClFNO3/c10-5-8(13)3-6-1-2-7(11)4-9(6)12(14)15/h1-2,4H,3,5H2
InChIKeyKEPYLWSUQNBLQG-UHFFFAOYSA-N
MW231.61 g/mol
LogP2.08
Rot. Bonds4

About 1-chloro-3-(4-fluoro-2-nitrophenyl)propan-2-one

1-chloro-3-(4-fluoro-2-nitrophenyl)propan-2-one (PubChem CID 170836910) has the molecular formula C9H7ClFNO3 and a molecular weight of 231.61 g/mol. Its IUPAC name is 1-chloro-3-(4-fluoro-2-nitrophenyl)propan-2-one.

Molecular Properties

Compound Name1-chloro-3-(4-fluoro-2-nitrophenyl)propan-2-one
PubChem CID170836910
Molecular FormulaC9H7ClFNO3
Molecular Weight231.61 g/mol
Exact Mass231.01
IUPAC Name1-chloro-3-(4-fluoro-2-nitrophenyl)propan-2-one
SMILESO=C(CCl)Cc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7ClFNO3/c10-5-8(13)3-6-1-2-7(11)4-9(6)12(14)15/h1-2,4H,3,5H2
InChIKeyKEPYLWSUQNBLQG-UHFFFAOYSA-N
XLogP2.08
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.61
LogP ≤ 52.08
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

1-chloro-3-(2,5-difluorophenyl)propan-2-one
CID 131011955
2-bromo-3-(4-fluoro-2-nitrophenyl)propanamide
CID 104513119
1-(2-bromo-5-fluorophenyl)-3-chloropropan-2-one
CID 118843600
2-(3-chloropropyl)-4-fluoro-1-nitrobenzene
CID 118818885
1-(2-chlorobutyl)-4-fluoro-2-nitrobenzene
CID 63203187
methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171238467
1-chloro-3-(2-methylsulfanyl-4-nitrophenyl)propan-2-one
CID 170836520
1-(2-chloro-2-cyclopropylethyl)-4-fluoro-2-nitrobenzene
CID 63352830
3-chloro-1-(4-fluoro-2-nitrophenyl)propane-1,2-diol
CID 171862478
3-chloro-N-(4-fluoro-2-nitrophenyl)-2,2-dimethylpropanamide
CID 63679959
1-(4-fluoro-2-nitrophenyl)-N-propylpropan-2-amine
CID 63200165
4-fluoro-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 43502076

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(4-fluoro-2-nitrophenyl)propan-2-one?
The IUPAC name of 1-chloro-3-(4-fluoro-2-nitrophenyl)propan-2-one (CID 170836910) is 1-chloro-3-(4-fluoro-2-nitrophenyl)propan-2-one.
What is the SMILES notation for 1-chloro-3-(4-fluoro-2-nitrophenyl)propan-2-one?
The canonical SMILES for 1-chloro-3-(4-fluoro-2-nitrophenyl)propan-2-one is O=C(CCl)Cc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 1-chloro-3-(4-fluoro-2-nitrophenyl)propan-2-one?
The InChIKey is KEPYLWSUQNBLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO3/c10-5-8(13)3-6-1-2-7(11)4-9(6)12(14)15/h1-2,4H,3,5H2.
What are the key properties of 1-chloro-3-(4-fluoro-2-nitrophenyl)propan-2-one?
1-chloro-3-(4-fluoro-2-nitrophenyl)propan-2-one has a molecular weight of 231.61 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(4-fluoro-2-nitrophenyl)propan-2-one is sourced from PubChem (CID 170836910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).