2-(2-amino-4-methylanilino)-5-(trifluoromethyl)benzonitrile

C15H12F3N3 — CID 115910953

IUPAC2-(2-amino-4-methylanilino)-5-(trifluoromethyl)benzonitrile
SMILESCc1ccc(Nc2ccc(C(F)(F)F)cc2C#N)c(N)c1
InChIInChI=1S/C15H12F3N3/c1-9-2-4-14(12(20)6-9)21-13-5-3-11(15(16,17)18)7-10(13)8-19/h2-7,21H,20H2,1H3
InChIKeyDYDSBLCHZQITJH-UHFFFAOYSA-N
MW291.28 g/mol
LogP4.21
Rot. Bonds2

About 2-(2-amino-4-methylanilino)-5-(trifluoromethyl)benzonitrile

2-(2-amino-4-methylanilino)-5-(trifluoromethyl)benzonitrile (PubChem CID 115910953) has the molecular formula C15H12F3N3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 2-(2-amino-4-methylanilino)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(2-amino-4-methylanilino)-5-(trifluoromethyl)benzonitrile
PubChem CID115910953
Molecular FormulaC15H12F3N3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name2-(2-amino-4-methylanilino)-5-(trifluoromethyl)benzonitrile
SMILESCc1ccc(Nc2ccc(C(F)(F)F)cc2C#N)c(N)c1
InChIInChI=1S/C15H12F3N3/c1-9-2-4-14(12(20)6-9)21-13-5-3-11(15(16,17)18)7-10(13)8-19/h2-7,21H,20H2,1H3
InChIKeyDYDSBLCHZQITJH-UHFFFAOYSA-N
XLogP4.21
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 54.21
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-(2,5-dimethylanilino)-5-(trifluoromethyl)benzonitrile
CID 43153539
2-(2-amino-4-methylanilino)-5-fluorobenzonitrile
CID 82013404
2-[(3-amino-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile
CID 115910965
2-(2-amino-5-bromoanilino)-5-(trifluoromethyl)benzonitrile
CID 115910960
1-N-(2-fluoro-4-methylphenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 29067499
2-(4-amino-2-iodoanilino)-5-(trifluoromethyl)benzonitrile
CID 115910956
2-(2,6-dimethylanilino)-5-(trifluoromethyl)benzonitrile
CID 43331086
5-methyl-2-[2-(trifluoromethyl)anilino]benzonitrile
CID 107926853
2-(2-methoxyanilino)-5-(trifluoromethyl)benzonitrile
CID 43331039
3-amino-4-[2-fluoro-5-(trifluoromethyl)anilino]benzonitrile
CID 63035963
2-(5-bromo-2-fluoroanilino)-5-(trifluoromethyl)benzonitrile
CID 43555845
2-(2-amino-4-fluoroanilino)-5-fluorobenzonitrile
CID 82013407

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-methylanilino)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(2-amino-4-methylanilino)-5-(trifluoromethyl)benzonitrile (CID 115910953) is 2-(2-amino-4-methylanilino)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(2-amino-4-methylanilino)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(2-amino-4-methylanilino)-5-(trifluoromethyl)benzonitrile is Cc1ccc(Nc2ccc(C(F)(F)F)cc2C#N)c(N)c1.
What is the InChIKey of 2-(2-amino-4-methylanilino)-5-(trifluoromethyl)benzonitrile?
The InChIKey is DYDSBLCHZQITJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3/c1-9-2-4-14(12(20)6-9)21-13-5-3-11(15(16,17)18)7-10(13)8-19/h2-7,21H,20H2,1H3.
What are the key properties of 2-(2-amino-4-methylanilino)-5-(trifluoromethyl)benzonitrile?
2-(2-amino-4-methylanilino)-5-(trifluoromethyl)benzonitrile has a molecular weight of 291.28 g/mol, XLogP of 4.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-methylanilino)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115910953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).