2-fluoro-5-[(4-methyl-3-nitroanilino)methyl]benzonitrile

C15H12FN3O2 — CID 107936143

IUPAC2-fluoro-5-[(4-methyl-3-nitroanilino)methyl]benzonitrile
SMILESCc1ccc(NCc2ccc(F)c(C#N)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12FN3O2/c1-10-2-4-13(7-15(10)19(20)21)18-9-11-3-5-14(16)12(6-11)8-17/h2-7,18H,9H2,1H3
InChIKeyBNZPBVJMPJGKMH-UHFFFAOYSA-N
MW285.28 g/mol
LogP3.53
Rot. Bonds4

About 2-fluoro-5-[(4-methyl-3-nitroanilino)methyl]benzonitrile

2-fluoro-5-[(4-methyl-3-nitroanilino)methyl]benzonitrile (PubChem CID 107936143) has the molecular formula C15H12FN3O2 and a molecular weight of 285.28 g/mol. Its IUPAC name is 2-fluoro-5-[(4-methyl-3-nitroanilino)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(4-methyl-3-nitroanilino)methyl]benzonitrile
PubChem CID107936143
Molecular FormulaC15H12FN3O2
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC Name2-fluoro-5-[(4-methyl-3-nitroanilino)methyl]benzonitrile
SMILESCc1ccc(NCc2ccc(F)c(C#N)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12FN3O2/c1-10-2-4-13(7-15(10)19(20)21)18-9-11-3-5-14(16)12(6-11)8-17/h2-7,18H,9H2,1H3
InChIKeyBNZPBVJMPJGKMH-UHFFFAOYSA-N
XLogP3.53
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 53.53
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

N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425317
5-[(3,4-dimethylphenyl)methylamino]-2-fluorobenzonitrile
CID 55057627
N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 81436605
5-[(3-bromo-4-methylanilino)methyl]-2-fluorobenzonitrile
CID 103756678
2-fluoro-5-[(4-fluoro-3-methylphenyl)methylamino]benzonitrile
CID 55057726
5-[(3,4-difluorophenyl)methylamino]-2-nitrobenzonitrile
CID 115500262
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-3-nitroaniline
CID 60720615
2-fluoro-5-[(2-fluoro-6-nitroanilino)methyl]benzonitrile
CID 107936238
4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitroaniline
CID 62121278
5-[(4-bromo-3-methylphenyl)methylamino]-2-fluorobenzonitrile
CID 66473027
2-fluoro-6-[(4-methyl-3-nitrophenyl)methylamino]benzonitrile
CID 43778292
5-[(3-fluoro-4-methoxyphenyl)methylamino]-2-nitrobenzonitrile
CID 75508443

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4-methyl-3-nitroanilino)methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(4-methyl-3-nitroanilino)methyl]benzonitrile (CID 107936143) is 2-fluoro-5-[(4-methyl-3-nitroanilino)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(4-methyl-3-nitroanilino)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(4-methyl-3-nitroanilino)methyl]benzonitrile is Cc1ccc(NCc2ccc(F)c(C#N)c2)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-5-[(4-methyl-3-nitroanilino)methyl]benzonitrile?
The InChIKey is BNZPBVJMPJGKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2/c1-10-2-4-13(7-15(10)19(20)21)18-9-11-3-5-14(16)12(6-11)8-17/h2-7,18H,9H2,1H3.
What are the key properties of 2-fluoro-5-[(4-methyl-3-nitroanilino)methyl]benzonitrile?
2-fluoro-5-[(4-methyl-3-nitroanilino)methyl]benzonitrile has a molecular weight of 285.28 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4-methyl-3-nitroanilino)methyl]benzonitrile is sourced from PubChem (CID 107936143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).