3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylbenzonitrile

C15H12FN3O2 — CID 62105041

IUPAC3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12FN3O2/c1-10-2-3-11(8-17)6-14(10)18-9-12-7-13(16)4-5-15(12)19(20)21/h2-7,18H,9H2,1H3
InChIKeyCCGJNHDYGHXSNO-UHFFFAOYSA-N
MW285.28 g/mol
LogP3.53
Rot. Bonds4

About 3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylbenzonitrile

3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylbenzonitrile (PubChem CID 62105041) has the molecular formula C15H12FN3O2 and a molecular weight of 285.28 g/mol. Its IUPAC name is 3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylbenzonitrile
PubChem CID62105041
Molecular FormulaC15H12FN3O2
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC Name3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12FN3O2/c1-10-2-3-11(8-17)6-14(10)18-9-12-7-13(16)4-5-15(12)19(20)21/h2-7,18H,9H2,1H3
InChIKeyCCGJNHDYGHXSNO-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

3-fluoro-4-[(5-fluoro-2-nitroanilino)methyl]benzonitrile
CID 63359669
3-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline
CID 43443574
N-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332074
2-chloro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline
CID 43443603
4-nitro-3-(propylamino)benzonitrile
CID 115763494
N-[(5-fluoro-2-nitrophenyl)methyl]-2-methoxy-5-methylaniline
CID 43443545
4-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443560
N-[(4-fluoro-2-methylphenyl)methyl]-4,5-dimethyl-2-nitroaniline
CID 63477435
3-(4-fluoroanilino)-4-nitrobenzonitrile
CID 118938253
3-[[2-(difluoromethoxy)phenyl]methylamino]-4-nitrobenzonitrile
CID 90026938
N-[(5-fluoro-2-nitrophenyl)methyl]-2-iodoaniline
CID 43443611
2-[(2,5-dimethyl-4-nitroanilino)methyl]-4-fluorophenol
CID 107694590

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylbenzonitrile?
The IUPAC name of 3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylbenzonitrile (CID 62105041) is 3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylbenzonitrile.
What is the SMILES notation for 3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylbenzonitrile?
The canonical SMILES for 3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylbenzonitrile is Cc1ccc(C#N)cc1NCc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylbenzonitrile?
The InChIKey is CCGJNHDYGHXSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2/c1-10-2-3-11(8-17)6-14(10)18-9-12-7-13(16)4-5-15(12)19(20)21/h2-7,18H,9H2,1H3.
What are the key properties of 3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylbenzonitrile?
3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylbenzonitrile 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 3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylbenzonitrile is sourced from PubChem (CID 62105041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).