2-amino-3-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile

C15H12F3N3 — CID 104716690

IUPAC2-amino-3-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile
SMILESN#Cc1cccc(NCc2ccccc2C(F)(F)F)c1N
InChIInChI=1S/C15H12F3N3/c16-15(17,18)12-6-2-1-4-11(12)9-21-13-7-3-5-10(8-19)14(13)20/h1-7,21H,9,20H2
InChIKeyCPWNYNPZZWTVKF-UHFFFAOYSA-N
MW291.28 g/mol
LogP3.77
Rot. Bonds3

About 2-amino-3-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile

2-amino-3-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile (PubChem CID 104716690) has the molecular formula C15H12F3N3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 2-amino-3-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name2-amino-3-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile
PubChem CID104716690
Molecular FormulaC15H12F3N3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name2-amino-3-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile
SMILESN#Cc1cccc(NCc2ccccc2C(F)(F)F)c1N
InChIInChI=1S/C15H12F3N3/c16-15(17,18)12-6-2-1-4-11(12)9-21-13-7-3-5-10(8-19)14(13)20/h1-7,21H,9,20H2
InChIKeyCPWNYNPZZWTVKF-UHFFFAOYSA-N
XLogP3.77
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[(2-methoxyphenyl)methylamino]benzonitrile
CID 104716155
4-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 62879958
2,3-difluoro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 61075903
5-amino-2-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-3-carbonitrile
CID 62880770
2-amino-3-[(4-bromophenyl)methylamino]benzonitrile
CID 104716264
3-amino-6-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonitrile
CID 103468304
2-amino-3-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzonitrile
CID 104716936
2-amino-3-[[2-(dimethylamino)-2-methylpropyl]amino]benzonitrile
CID 113444731
2-chloro-6-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-4-carbonitrile
CID 83077718
2-amino-3-[(4-propan-2-ylphenyl)methylamino]benzonitrile
CID 104716595
2-amino-3-(pyridazin-3-ylmethylamino)benzonitrile
CID 106894766
2-amino-3-(2-methylbutan-2-ylamino)benzonitrile
CID 104716196

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile?
The IUPAC name of 2-amino-3-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile (CID 104716690) is 2-amino-3-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile.
What is the SMILES notation for 2-amino-3-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile?
The canonical SMILES for 2-amino-3-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile is N#Cc1cccc(NCc2ccccc2C(F)(F)F)c1N.
What is the InChIKey of 2-amino-3-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile?
The InChIKey is CPWNYNPZZWTVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3/c16-15(17,18)12-6-2-1-4-11(12)9-21-13-7-3-5-10(8-19)14(13)20/h1-7,21H,9,20H2.
What are the key properties of 2-amino-3-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile?
2-amino-3-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile has a molecular weight of 291.28 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile is sourced from PubChem (CID 104716690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).