2-fluoro-6-[(4-methyl-3-nitrophenyl)methylamino]benzonitrile

C15H12FN3O2 — CID 43778292

IUPAC2-fluoro-6-[(4-methyl-3-nitrophenyl)methylamino]benzonitrile
SMILESCc1ccc(CNc2cccc(F)c2C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12FN3O2/c1-10-5-6-11(7-15(10)19(20)21)9-18-14-4-2-3-13(16)12(14)8-17/h2-7,18H,9H2,1H3
InChIKeyYXAAXTFFUCJWIA-UHFFFAOYSA-N
MW285.28 g/mol
LogP3.53
Rot. Bonds4

About 2-fluoro-6-[(4-methyl-3-nitrophenyl)methylamino]benzonitrile

2-fluoro-6-[(4-methyl-3-nitrophenyl)methylamino]benzonitrile (PubChem CID 43778292) has the molecular formula C15H12FN3O2 and a molecular weight of 285.28 g/mol. Its IUPAC name is 2-fluoro-6-[(4-methyl-3-nitrophenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[(4-methyl-3-nitrophenyl)methylamino]benzonitrile
PubChem CID43778292
Molecular FormulaC15H12FN3O2
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC Name2-fluoro-6-[(4-methyl-3-nitrophenyl)methylamino]benzonitrile
SMILESCc1ccc(CNc2cccc(F)c2C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12FN3O2/c1-10-5-6-11(7-15(10)19(20)21)9-18-14-4-2-3-13(16)12(14)8-17/h2-7,18H,9H2,1H3
InChIKeyYXAAXTFFUCJWIA-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

2-fluoro-5-[(4-methyl-3-nitroanilino)methyl]benzonitrile
CID 107936143
2-methyl-6-[(4-nitrophenyl)methylamino]benzonitrile
CID 107803143
2-[(3-cyano-4-fluorophenyl)methylamino]-6-methylbenzonitrile
CID 107880704
2-[(4-fluoro-3-methylphenyl)methylamino]-6-methylbenzonitrile
CID 107803347
2-[(4-bromo-3-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 78982287
N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-methyl-2-nitrobenzamide
CID 75373596
2-chloro-5-fluoro-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 107527402
2-fluoro-6-[(5-nitrofuran-2-yl)methylamino]benzonitrile
CID 43778289
4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile
CID 115575504
2-[(4-cyano-2-methylphenyl)methylamino]-6-fluorobenzonitrile
CID 114479886
4-bromo-2,6-difluoro-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 65467344
N-[(4-methyl-3-nitrophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine
CID 43784852

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(4-methyl-3-nitrophenyl)methylamino]benzonitrile?
The IUPAC name of 2-fluoro-6-[(4-methyl-3-nitrophenyl)methylamino]benzonitrile (CID 43778292) is 2-fluoro-6-[(4-methyl-3-nitrophenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[(4-methyl-3-nitrophenyl)methylamino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[(4-methyl-3-nitrophenyl)methylamino]benzonitrile is Cc1ccc(CNc2cccc(F)c2C#N)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-6-[(4-methyl-3-nitrophenyl)methylamino]benzonitrile?
The InChIKey is YXAAXTFFUCJWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2/c1-10-5-6-11(7-15(10)19(20)21)9-18-14-4-2-3-13(16)12(14)8-17/h2-7,18H,9H2,1H3.
What are the key properties of 2-fluoro-6-[(4-methyl-3-nitrophenyl)methylamino]benzonitrile?
2-fluoro-6-[(4-methyl-3-nitrophenyl)methylamino]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-6-[(4-methyl-3-nitrophenyl)methylamino]benzonitrile is sourced from PubChem (CID 43778292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).