4-amino-3-[2-methyl-5-(trifluoromethyl)anilino]benzonitrile

C15H12F3N3 — CID 104712103

IUPAC4-amino-3-[2-methyl-5-(trifluoromethyl)anilino]benzonitrile
SMILESCc1ccc(C(F)(F)F)cc1Nc1cc(C#N)ccc1N
InChIInChI=1S/C15H12F3N3/c1-9-2-4-11(15(16,17)18)7-13(9)21-14-6-10(8-19)3-5-12(14)20/h2-7,21H,20H2,1H3
InChIKeyIRMBDJAQFFMAGQ-UHFFFAOYSA-N
MW291.28 g/mol
LogP4.21
Rot. Bonds2

About 4-amino-3-[2-methyl-5-(trifluoromethyl)anilino]benzonitrile

4-amino-3-[2-methyl-5-(trifluoromethyl)anilino]benzonitrile (PubChem CID 104712103) has the molecular formula C15H12F3N3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 4-amino-3-[2-methyl-5-(trifluoromethyl)anilino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[2-methyl-5-(trifluoromethyl)anilino]benzonitrile
PubChem CID104712103
Molecular FormulaC15H12F3N3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name4-amino-3-[2-methyl-5-(trifluoromethyl)anilino]benzonitrile
SMILESCc1ccc(C(F)(F)F)cc1Nc1cc(C#N)ccc1N
InChIInChI=1S/C15H12F3N3/c1-9-2-4-11(15(16,17)18)7-13(9)21-14-6-10(8-19)3-5-12(14)20/h2-7,21H,20H2,1H3
InChIKeyIRMBDJAQFFMAGQ-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

4-amino-3-(2,5-dimethylanilino)benzonitrile
CID 104711457
4-chloro-2-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 115469106
3-(2-amino-5-bromoanilino)-4-methylbenzonitrile
CID 65342835
3-amino-4-[2-fluoro-5-(trifluoromethyl)anilino]benzonitrile
CID 63035963
4-amino-3-(5-cyano-2-methylanilino)-N-methylbenzamide
CID 63357613
2-chloro-6-[2-methyl-5-(trifluoromethyl)anilino]pyridine-4-carbonitrile
CID 83077729
4-iodo-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 66480127
3-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile
CID 115474055
4-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]benzonitrile
CID 115127224
2-(2,5-dimethylanilino)-5-(trifluoromethyl)benzonitrile
CID 43153539
3-chloro-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 104834692
3-(2-amino-4-nitroanilino)-4-methylbenzonitrile
CID 62508466

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-methyl-5-(trifluoromethyl)anilino]benzonitrile?
The IUPAC name of 4-amino-3-[2-methyl-5-(trifluoromethyl)anilino]benzonitrile (CID 104712103) is 4-amino-3-[2-methyl-5-(trifluoromethyl)anilino]benzonitrile.
What is the SMILES notation for 4-amino-3-[2-methyl-5-(trifluoromethyl)anilino]benzonitrile?
The canonical SMILES for 4-amino-3-[2-methyl-5-(trifluoromethyl)anilino]benzonitrile is Cc1ccc(C(F)(F)F)cc1Nc1cc(C#N)ccc1N.
What is the InChIKey of 4-amino-3-[2-methyl-5-(trifluoromethyl)anilino]benzonitrile?
The InChIKey is IRMBDJAQFFMAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3/c1-9-2-4-11(15(16,17)18)7-13(9)21-14-6-10(8-19)3-5-12(14)20/h2-7,21H,20H2,1H3.
What are the key properties of 4-amino-3-[2-methyl-5-(trifluoromethyl)anilino]benzonitrile?
4-amino-3-[2-methyl-5-(trifluoromethyl)anilino]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 4-amino-3-[2-methyl-5-(trifluoromethyl)anilino]benzonitrile is sourced from PubChem (CID 104712103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).