1-(4-chloro-5-fluoro-2-nitrophenyl)propan-2-one

C9H7ClFNO3 — CID 66077079

IUPAC1-(4-chloro-5-fluoro-2-nitrophenyl)propan-2-one
SMILESCC(=O)Cc1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7ClFNO3/c1-5(13)2-6-3-8(11)7(10)4-9(6)12(14)15/h3-4H,2H2,1H3
InChIKeyDEZRMWADJMURRY-UHFFFAOYSA-N
MW231.61 g/mol
LogP2.52
Rot. Bonds3

About 1-(4-chloro-5-fluoro-2-nitrophenyl)propan-2-one

1-(4-chloro-5-fluoro-2-nitrophenyl)propan-2-one (PubChem CID 66077079) has the molecular formula C9H7ClFNO3 and a molecular weight of 231.61 g/mol. Its IUPAC name is 1-(4-chloro-5-fluoro-2-nitrophenyl)propan-2-one.

Molecular Properties

Compound Name1-(4-chloro-5-fluoro-2-nitrophenyl)propan-2-one
PubChem CID66077079
Molecular FormulaC9H7ClFNO3
Molecular Weight231.61 g/mol
Exact Mass231.01
IUPAC Name1-(4-chloro-5-fluoro-2-nitrophenyl)propan-2-one
SMILESCC(=O)Cc1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7ClFNO3/c1-5(13)2-6-3-8(11)7(10)4-9(6)12(14)15/h3-4H,2H2,1H3
InChIKeyDEZRMWADJMURRY-UHFFFAOYSA-N
XLogP2.52
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.61
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-chloro-5-fluoro-2-nitrophenyl)propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-chloro-5-fluoro-2-nitrophenyl)methanol
CID 91619131
methyl (2S)-2-[(4-chloro-5-fluoro-2-nitrophenyl)methyl-methylamino]propanoate
CID 148613290
1-(4-chloro-5-fluoro-2-nitrophenyl)-N-ethylpropan-2-amine
CID 66076700
2-(4,5-dichloro-2-nitrophenyl)acetate
CID 6994184
1-(3,4-difluoro-5-nitrophenyl)propan-2-one
CID 117306145
1-(3-fluoro-4-nitrophenyl)propan-2-one
CID 118807590
1-(5-bromo-4-methyl-2-nitrophenyl)propan-2-one
CID 161312835
4-chloro-5-fluoro-2-nitroaniline
CID 10465141
methyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate
CID 15644610
3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 66077361
3-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylbutanoic acid
CID 66115704
1-(2-nitro-5-sulfanylphenyl)propan-2-one
CID 131211757

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-5-fluoro-2-nitrophenyl)propan-2-one?
The IUPAC name of 1-(4-chloro-5-fluoro-2-nitrophenyl)propan-2-one (CID 66077079) is 1-(4-chloro-5-fluoro-2-nitrophenyl)propan-2-one.
What is the SMILES notation for 1-(4-chloro-5-fluoro-2-nitrophenyl)propan-2-one?
The canonical SMILES for 1-(4-chloro-5-fluoro-2-nitrophenyl)propan-2-one is CC(=O)Cc1cc(F)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-chloro-5-fluoro-2-nitrophenyl)propan-2-one?
The InChIKey is DEZRMWADJMURRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO3/c1-5(13)2-6-3-8(11)7(10)4-9(6)12(14)15/h3-4H,2H2,1H3.
What are the key properties of 1-(4-chloro-5-fluoro-2-nitrophenyl)propan-2-one?
1-(4-chloro-5-fluoro-2-nitrophenyl)propan-2-one has a molecular weight of 231.61 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-5-fluoro-2-nitrophenyl)propan-2-one is sourced from PubChem (CID 66077079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).