1-[4-[(3-fluoro-4-methylphenyl)methylamino]-3-nitrophenyl]ethanone

C16H15FN2O3 — CID 18125409

IUPAC1-[4-[(3-fluoro-4-methylphenyl)methylamino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(NCc2ccc(C)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15FN2O3/c1-10-3-4-12(7-14(10)17)9-18-15-6-5-13(11(2)20)8-16(15)19(21)22/h3-8,18H,9H2,1-2H3
InChIKeySPYZJIGNNHOLRP-UHFFFAOYSA-N
MW302.31 g/mol
LogP3.86
Rot. Bonds5

About 1-[4-[(3-fluoro-4-methylphenyl)methylamino]-3-nitrophenyl]ethanone

1-[4-[(3-fluoro-4-methylphenyl)methylamino]-3-nitrophenyl]ethanone (PubChem CID 18125409) has the molecular formula C16H15FN2O3 and a molecular weight of 302.31 g/mol. Its IUPAC name is 1-[4-[(3-fluoro-4-methylphenyl)methylamino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(3-fluoro-4-methylphenyl)methylamino]-3-nitrophenyl]ethanone
PubChem CID18125409
Molecular FormulaC16H15FN2O3
Molecular Weight302.31 g/mol
Exact Mass302.11
IUPAC Name1-[4-[(3-fluoro-4-methylphenyl)methylamino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(NCc2ccc(C)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15FN2O3/c1-10-3-4-12(7-14(10)17)9-18-15-6-5-13(11(2)20)8-16(15)19(21)22/h3-8,18H,9H2,1-2H3
InChIKeySPYZJIGNNHOLRP-UHFFFAOYSA-N
XLogP3.86
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 53.86
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

1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
1-[3-nitro-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]phenyl]ethanone
CID 26035709
N-[4-[2-(4-acetyl-2-nitroanilino)ethyl]phenyl]acetamide
CID 133288010
1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone
CID 98016149
1-[3-nitro-4-[(4-pyridin-3-ylphenyl)methylamino]phenyl]ethanone
CID 133332757
N-[(3-fluoro-4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 25356073
1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone
CID 9281280
N-[2-(4-carbamoyl-2-nitroanilino)ethyl]-3-fluoro-4-methylbenzamide
CID 31666263
2-fluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol
CID 103680801
4-[(4-chlorophenyl)methylamino]-3-nitrobenzamide
CID 3609422
methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 63644860
N-[(3,4-difluorophenyl)methyl]-2,5-dimethyl-4-nitroaniline
CID 103144911

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluoro-4-methylphenyl)methylamino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[(3-fluoro-4-methylphenyl)methylamino]-3-nitrophenyl]ethanone (CID 18125409) is 1-[4-[(3-fluoro-4-methylphenyl)methylamino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[(3-fluoro-4-methylphenyl)methylamino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[(3-fluoro-4-methylphenyl)methylamino]-3-nitrophenyl]ethanone is CC(=O)c1ccc(NCc2ccc(C)c(F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[(3-fluoro-4-methylphenyl)methylamino]-3-nitrophenyl]ethanone?
The InChIKey is SPYZJIGNNHOLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3/c1-10-3-4-12(7-14(10)17)9-18-15-6-5-13(11(2)20)8-16(15)19(21)22/h3-8,18H,9H2,1-2H3.
What are the key properties of 1-[4-[(3-fluoro-4-methylphenyl)methylamino]-3-nitrophenyl]ethanone?
1-[4-[(3-fluoro-4-methylphenyl)methylamino]-3-nitrophenyl]ethanone has a molecular weight of 302.31 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-fluoro-4-methylphenyl)methylamino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 18125409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).