2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methylphenyl)ethanone

C15H12ClFN2O3 — CID 110825130

IUPAC2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CNc2ccc(Cl)c([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C15H12ClFN2O3/c1-9-2-3-10(6-13(9)17)15(20)8-18-11-4-5-12(16)14(7-11)19(21)22/h2-7,18H,8H2,1H3
InChIKeyMQJAFASYHZVKLG-UHFFFAOYSA-N
MW322.72 g/mol
LogP3.99
Rot. Bonds5

About 2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methylphenyl)ethanone

2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methylphenyl)ethanone (PubChem CID 110825130) has the molecular formula C15H12ClFN2O3 and a molecular weight of 322.72 g/mol. Its IUPAC name is 2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methylphenyl)ethanone
PubChem CID110825130
Molecular FormulaC15H12ClFN2O3
Molecular Weight322.72 g/mol
Exact Mass322.05
IUPAC Name2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CNc2ccc(Cl)c([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C15H12ClFN2O3/c1-9-2-3-10(6-13(9)17)15(20)8-18-11-4-5-12(16)14(7-11)19(21)22/h2-7,18H,8H2,1H3
InChIKeyMQJAFASYHZVKLG-UHFFFAOYSA-N
XLogP3.99
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.72
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 110823710
2-(4-chloro-3-nitroanilino)-N-(4-methylphenyl)acetamide
CID 18078607
N-(3,4-dichlorophenyl)-2-(4-fluoro-3-nitroanilino)acetamide
CID 9099793
3-(4-chloro-3-nitroanilino)propanoic acid
CID 82096160
4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitroaniline
CID 62121278
N-(2-chloro-4-fluorophenyl)-2-(4-chloro-3-nitroanilino)acetamide
CID 26438778
3-(4-chloro-3-nitroanilino)-1-(4-phenylphenyl)propan-1-one
CID 4600652
N-(4-acetylphenyl)-2-(4-fluoro-3-nitroanilino)acetamide
CID 2656438
2-(3-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethanone
CID 110823671
1-(4-chloro-3-nitrophenyl)-2-(dimethylamino)ethanone
CID 170895974
N-[(2-chloro-6-nitrophenyl)methyl]-3-fluoro-4-methylaniline
CID 63745960
N-(5-chloro-2-methoxyphenyl)-2-(4-chloro-3-nitroanilino)acetamide
CID 26438803

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methylphenyl)ethanone?
The IUPAC name of 2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methylphenyl)ethanone (CID 110825130) is 2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methylphenyl)ethanone.
What is the SMILES notation for 2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methylphenyl)ethanone?
The canonical SMILES for 2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methylphenyl)ethanone is Cc1ccc(C(=O)CNc2ccc(Cl)c([N+](=O)[O-])c2)cc1F.
What is the InChIKey of 2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methylphenyl)ethanone?
The InChIKey is MQJAFASYHZVKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O3/c1-9-2-3-10(6-13(9)17)15(20)8-18-11-4-5-12(16)14(7-11)19(21)22/h2-7,18H,8H2,1H3.
What are the key properties of 2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methylphenyl)ethanone?
2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methylphenyl)ethanone has a molecular weight of 322.72 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methylphenyl)ethanone is sourced from PubChem (CID 110825130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).