3-[(3-fluoro-N-methyl-2-nitroanilino)methyl]benzonitrile

C15H12FN3O2 — CID 61397706

IUPAC3-[(3-fluoro-N-methyl-2-nitroanilino)methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C15H12FN3O2/c1-18(10-12-5-2-4-11(8-12)9-17)14-7-3-6-13(16)15(14)19(20)21/h2-8H,10H2,1H3
InChIKeyQKESSLDTVBZYDW-UHFFFAOYSA-N
MW285.28 g/mol
LogP3.24
Rot. Bonds4

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

3-[(3-fluoro-N-methyl-2-nitroanilino)methyl]benzonitrile (PubChem CID 61397706) has the molecular formula C15H12FN3O2 and a molecular weight of 285.28 g/mol. Its IUPAC name is 3-[(3-fluoro-N-methyl-2-nitroanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-fluoro-N-methyl-2-nitroanilino)methyl]benzonitrile
PubChem CID61397706
Molecular FormulaC15H12FN3O2
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC Name3-[(3-fluoro-N-methyl-2-nitroanilino)methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C15H12FN3O2/c1-18(10-12-5-2-4-11(8-12)9-17)14-7-3-6-13(16)15(14)19(20)21/h2-8H,10H2,1H3
InChIKeyQKESSLDTVBZYDW-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-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-2-nitroaniline
CID 61397771
3-fluoro-N-methyl-N-[(4-methylphenyl)methyl]-2-nitroaniline
CID 61395066
3-[(2-amino-3,5-difluoro-N-methylanilino)methyl]benzonitrile
CID 115506950
3-[(4-amino-2-fluoro-N-methylanilino)methyl]benzonitrile
CID 55140609
3-[(4-acetyl-2-fluoro-N-methylanilino)methyl]benzonitrile
CID 62969511
3-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]benzonitrile
CID 47055051
4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzonitrile
CID 16960028
N-[(2-bromophenyl)methyl]-3-fluoro-N-methyl-2-nitroaniline
CID 61395180
3-[(4-fluorophenyl)methyl-methylamino]-4-nitrobenzonitrile
CID 133478152
3-fluoro-N-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 62045259
3-[(3-fluoro-5-nitrophenyl)methyl-methylamino]benzonitrile
CID 115980579
3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile
CID 115468933

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-N-methyl-2-nitroanilino)methyl]benzonitrile?
The IUPAC name of 3-[(3-fluoro-N-methyl-2-nitroanilino)methyl]benzonitrile (CID 61397706) is 3-[(3-fluoro-N-methyl-2-nitroanilino)methyl]benzonitrile.
What is the SMILES notation for 3-[(3-fluoro-N-methyl-2-nitroanilino)methyl]benzonitrile?
The canonical SMILES for 3-[(3-fluoro-N-methyl-2-nitroanilino)methyl]benzonitrile is CN(Cc1cccc(C#N)c1)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 3-[(3-fluoro-N-methyl-2-nitroanilino)methyl]benzonitrile?
The InChIKey is QKESSLDTVBZYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2/c1-18(10-12-5-2-4-11(8-12)9-17)14-7-3-6-13(16)15(14)19(20)21/h2-8H,10H2,1H3.
What are the key properties of 3-[(3-fluoro-N-methyl-2-nitroanilino)methyl]benzonitrile?
3-[(3-fluoro-N-methyl-2-nitroanilino)methyl]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-N-methyl-2-nitroanilino)methyl]benzonitrile is sourced from PubChem (CID 61397706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).