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

C15H12ClFN2O4 — CID 110823710

IUPAC2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CNc2ccc(Cl)c([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C15H12ClFN2O4/c1-23-15-5-2-9(6-12(15)17)14(20)8-18-10-3-4-11(16)13(7-10)19(21)22/h2-7,18H,8H2,1H3
InChIKeyZERSFJOMNSLHHT-UHFFFAOYSA-N
MW338.72 g/mol
LogP3.69
Rot. Bonds6

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

2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone (PubChem CID 110823710) has the molecular formula C15H12ClFN2O4 and a molecular weight of 338.72 g/mol. Its IUPAC name is 2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone
PubChem CID110823710
Molecular FormulaC15H12ClFN2O4
Molecular Weight338.72 g/mol
Exact Mass338.05
IUPAC Name2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CNc2ccc(Cl)c([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C15H12ClFN2O4/c1-23-15-5-2-9(6-12(15)17)14(20)8-18-10-3-4-11(16)13(7-10)19(21)22/h2-7,18H,8H2,1H3
InChIKeyZERSFJOMNSLHHT-UHFFFAOYSA-N
XLogP3.69
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.72
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylphenyl)ethanone
CID 110825130
1-(3-fluoro-4-methoxyphenyl)-2-(4-nitroanilino)ethanone
CID 110823681
1-(3-fluoro-4-methoxyphenyl)-2-(2-nitroanilino)ethanone
CID 110823679
N-(5-chloro-2-methoxyphenyl)-2-(4-chloro-3-nitroanilino)acetamide
CID 26438803
1-(3-chloro-4-methoxyphenyl)-2-(4-nitroanilino)ethanone
CID 110823868
2-(4-bromoanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 110823677
2-(2,6-dichloroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 110823709
2-(3-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethanone
CID 110823671
2-(4-ethoxy-2-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 110825779
1-(3-fluoro-4-methoxyphenyl)-2-(3-iodoanilino)ethanone
CID 110823700
N-(4-chloro-3-nitrophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
CID 39778498
4-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzamide
CID 18192640

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone?
The IUPAC name of 2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone (CID 110823710) is 2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone?
The canonical SMILES for 2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone is COc1ccc(C(=O)CNc2ccc(Cl)c([N+](=O)[O-])c2)cc1F.
What is the InChIKey of 2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone?
The InChIKey is ZERSFJOMNSLHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O4/c1-23-15-5-2-9(6-12(15)17)14(20)8-18-10-3-4-11(16)13(7-10)19(21)22/h2-7,18H,8H2,1H3.
What are the key properties of 2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone?
2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone has a molecular weight of 338.72 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone is sourced from PubChem (CID 110823710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).