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

C15H10ClF3N2 — CID 43320684

IUPAC4-(5-chloro-2-methylanilino)-2-(trifluoromethyl)benzonitrile
SMILESCc1ccc(Cl)cc1Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C15H10ClF3N2/c1-9-2-4-11(16)6-14(9)21-12-5-3-10(8-20)13(7-12)15(17,18)19/h2-7,21H,1H3
InChIKeyGUPHUZIGLJSTDM-UHFFFAOYSA-N
MW310.71 g/mol
LogP5.28
Rot. Bonds2

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

4-(5-chloro-2-methylanilino)-2-(trifluoromethyl)benzonitrile (PubChem CID 43320684) has the molecular formula C15H10ClF3N2 and a molecular weight of 310.71 g/mol. Its IUPAC name is 4-(5-chloro-2-methylanilino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(5-chloro-2-methylanilino)-2-(trifluoromethyl)benzonitrile
PubChem CID43320684
Molecular FormulaC15H10ClF3N2
Molecular Weight310.71 g/mol
Exact Mass310.05
IUPAC Name4-(5-chloro-2-methylanilino)-2-(trifluoromethyl)benzonitrile
SMILESCc1ccc(Cl)cc1Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C15H10ClF3N2/c1-9-2-4-11(16)6-14(9)21-12-5-3-10(8-20)13(7-12)15(17,18)19/h2-7,21H,1H3
InChIKeyGUPHUZIGLJSTDM-UHFFFAOYSA-N
XLogP5.28
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.71
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
CID 63511324
4-(2-chloro-5-fluoroanilino)-2-(trifluoromethyl)benzonitrile
CID 107528654
4-(3,5-dimethylanilino)-2-(trifluoromethyl)benzonitrile
CID 43320662
5-chloro-2-(3-fluoro-4-methylanilino)benzonitrile
CID 63512248
5-bromo-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
CID 114890599
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
2-chloro-4-(5-fluoro-2-methylanilino)benzonitrile
CID 55194420
2-chloro-6-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
CID 63511488
4-(2,5-dimethylanilino)-2-fluorobenzonitrile
CID 115367051
2-chloro-4-(5-chloro-2-fluoroanilino)benzonitrile
CID 55196328
4-(3-amino-5-methylanilino)-2-(trifluoromethyl)benzonitrile
CID 115980818
4-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 80829212

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylanilino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(5-chloro-2-methylanilino)-2-(trifluoromethyl)benzonitrile (CID 43320684) is 4-(5-chloro-2-methylanilino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(5-chloro-2-methylanilino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(5-chloro-2-methylanilino)-2-(trifluoromethyl)benzonitrile is Cc1ccc(Cl)cc1Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(5-chloro-2-methylanilino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is GUPHUZIGLJSTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2/c1-9-2-4-11(16)6-14(9)21-12-5-3-10(8-20)13(7-12)15(17,18)19/h2-7,21H,1H3.
What are the key properties of 4-(5-chloro-2-methylanilino)-2-(trifluoromethyl)benzonitrile?
4-(5-chloro-2-methylanilino)-2-(trifluoromethyl)benzonitrile has a molecular weight of 310.71 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methylanilino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43320684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).