4-(3-amino-5-methylanilino)-2-(trifluoromethyl)benzonitrile

C15H12F3N3 — CID 115980818

IUPAC4-(3-amino-5-methylanilino)-2-(trifluoromethyl)benzonitrile
SMILESCc1cc(N)cc(Nc2ccc(C#N)c(C(F)(F)F)c2)c1
InChIInChI=1S/C15H12F3N3/c1-9-4-11(20)6-13(5-9)21-12-3-2-10(8-19)14(7-12)15(16,17)18/h2-7,21H,20H2,1H3
InChIKeyWAHFRQVLZRCGAC-UHFFFAOYSA-N
MW291.28 g/mol
LogP4.21
Rot. Bonds2

About 4-(3-amino-5-methylanilino)-2-(trifluoromethyl)benzonitrile

4-(3-amino-5-methylanilino)-2-(trifluoromethyl)benzonitrile (PubChem CID 115980818) has the molecular formula C15H12F3N3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 4-(3-amino-5-methylanilino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3-amino-5-methylanilino)-2-(trifluoromethyl)benzonitrile
PubChem CID115980818
Molecular FormulaC15H12F3N3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name4-(3-amino-5-methylanilino)-2-(trifluoromethyl)benzonitrile
SMILESCc1cc(N)cc(Nc2ccc(C#N)c(C(F)(F)F)c2)c1
InChIInChI=1S/C15H12F3N3/c1-9-4-11(20)6-13(5-9)21-12-3-2-10(8-19)14(7-12)15(16,17)18/h2-7,21H,20H2,1H3
InChIKeyWAHFRQVLZRCGAC-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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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-5-methylanilino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3-amino-5-methylanilino)-2-(trifluoromethyl)benzonitrile (CID 115980818) is 4-(3-amino-5-methylanilino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3-amino-5-methylanilino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3-amino-5-methylanilino)-2-(trifluoromethyl)benzonitrile is Cc1cc(N)cc(Nc2ccc(C#N)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-(3-amino-5-methylanilino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is WAHFRQVLZRCGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3/c1-9-4-11(20)6-13(5-9)21-12-3-2-10(8-19)14(7-12)15(16,17)18/h2-7,21H,20H2,1H3.
What are the key properties of 4-(3-amino-5-methylanilino)-2-(trifluoromethyl)benzonitrile?
4-(3-amino-5-methylanilino)-2-(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 4-(3-amino-5-methylanilino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115980818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).