3-[(3-fluoro-5-nitrophenyl)methyl-methylamino]benzonitrile

C15H12FN3O2 — CID 115980579

IUPAC3-[(3-fluoro-5-nitrophenyl)methyl-methylamino]benzonitrile
SMILESCN(Cc1cc(F)cc([N+](=O)[O-])c1)c1cccc(C#N)c1
InChIInChI=1S/C15H12FN3O2/c1-18(14-4-2-3-11(6-14)9-17)10-12-5-13(16)8-15(7-12)19(20)21/h2-8H,10H2,1H3
InChIKeyDIXDDTAAUJNKPJ-UHFFFAOYSA-N
MW285.28 g/mol
LogP3.24
Rot. Bonds4

About 3-[(3-fluoro-5-nitrophenyl)methyl-methylamino]benzonitrile

3-[(3-fluoro-5-nitrophenyl)methyl-methylamino]benzonitrile (PubChem CID 115980579) has the molecular formula C15H12FN3O2 and a molecular weight of 285.28 g/mol. Its IUPAC name is 3-[(3-fluoro-5-nitrophenyl)methyl-methylamino]benzonitrile.

Molecular Properties

Compound Name3-[(3-fluoro-5-nitrophenyl)methyl-methylamino]benzonitrile
PubChem CID115980579
Molecular FormulaC15H12FN3O2
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC Name3-[(3-fluoro-5-nitrophenyl)methyl-methylamino]benzonitrile
SMILESCN(Cc1cc(F)cc([N+](=O)[O-])c1)c1cccc(C#N)c1
InChIInChI=1S/C15H12FN3O2/c1-18(14-4-2-3-11(6-14)9-17)10-12-5-13(16)8-15(7-12)19(20)21/h2-8H,10H2,1H3
InChIKeyDIXDDTAAUJNKPJ-UHFFFAOYSA-N
XLogP3.24
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 53.24
H-Bond Donors ≤ 50
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

3-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]benzonitrile
CID 47055051
3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 80752089
3-[(3-fluoro-N-methyl-2-nitroanilino)methyl]benzonitrile
CID 61397706
3-[(3-chlorophenyl)methyl-methylamino]benzonitrile
CID 55152648
3-[(2-fluorophenyl)methyl-methylamino]benzonitrile
CID 47078108
4-[(3-cyano-N-methylanilino)methyl]benzoic acid
CID 62981168
3-fluoro-4-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile
CID 107670429
2-[(3-fluoro-5-nitrophenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 113476279
N'-[(3-fluoro-5-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 112648596
4-[(3-bromo-5-fluorophenyl)methyl-methylamino]benzonitrile
CID 79709844
2-amino-5-[(3-cyanophenyl)methyl-methylamino]benzonitrile
CID 115499440
3-[(4-fluorophenyl)methyl-methylamino]-4-nitrobenzonitrile
CID 133478152

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-5-nitrophenyl)methyl-methylamino]benzonitrile?
The IUPAC name of 3-[(3-fluoro-5-nitrophenyl)methyl-methylamino]benzonitrile (CID 115980579) is 3-[(3-fluoro-5-nitrophenyl)methyl-methylamino]benzonitrile.
What is the SMILES notation for 3-[(3-fluoro-5-nitrophenyl)methyl-methylamino]benzonitrile?
The canonical SMILES for 3-[(3-fluoro-5-nitrophenyl)methyl-methylamino]benzonitrile is CN(Cc1cc(F)cc([N+](=O)[O-])c1)c1cccc(C#N)c1.
What is the InChIKey of 3-[(3-fluoro-5-nitrophenyl)methyl-methylamino]benzonitrile?
The InChIKey is DIXDDTAAUJNKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2/c1-18(14-4-2-3-11(6-14)9-17)10-12-5-13(16)8-15(7-12)19(20)21/h2-8H,10H2,1H3.
What are the key properties of 3-[(3-fluoro-5-nitrophenyl)methyl-methylamino]benzonitrile?
3-[(3-fluoro-5-nitrophenyl)methyl-methylamino]benzonitrile has a molecular weight of 285.28 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-5-nitrophenyl)methyl-methylamino]benzonitrile is sourced from PubChem (CID 115980579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).