2-chloro-6-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile

C15H10ClF3N2 — CID 63511488

IUPAC2-chloro-6-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
SMILESCc1ccc(Nc2cccc(Cl)c2C#N)cc1C(F)(F)F
InChIInChI=1S/C15H10ClF3N2/c1-9-5-6-10(7-12(9)15(17,18)19)21-14-4-2-3-13(16)11(14)8-20/h2-7,21H,1H3
InChIKeyUAERBJUNDXFQTK-UHFFFAOYSA-N
MW310.71 g/mol
LogP5.28
Rot. Bonds2

About 2-chloro-6-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile

2-chloro-6-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile (PubChem CID 63511488) has the molecular formula C15H10ClF3N2 and a molecular weight of 310.71 g/mol. Its IUPAC name is 2-chloro-6-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
PubChem CID63511488
Molecular FormulaC15H10ClF3N2
Molecular Weight310.71 g/mol
Exact Mass310.05
IUPAC Name2-chloro-6-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
SMILESCc1ccc(Nc2cccc(Cl)c2C#N)cc1C(F)(F)F
InChIInChI=1S/C15H10ClF3N2/c1-9-5-6-10(7-12(9)15(17,18)19)21-14-4-2-3-13(16)11(14)8-20/h2-7,21H,1H3
InChIKeyUAERBJUNDXFQTK-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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile?
The IUPAC name of 2-chloro-6-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile (CID 63511488) is 2-chloro-6-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile.
What is the SMILES notation for 2-chloro-6-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile?
The canonical SMILES for 2-chloro-6-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile is Cc1ccc(Nc2cccc(Cl)c2C#N)cc1C(F)(F)F.
What is the InChIKey of 2-chloro-6-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile?
The InChIKey is UAERBJUNDXFQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2/c1-9-5-6-10(7-12(9)15(17,18)19)21-14-4-2-3-13(16)11(14)8-20/h2-7,21H,1H3.
What are the key properties of 2-chloro-6-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile?
2-chloro-6-[4-methyl-3-(trifluoromethyl)anilino]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 2-chloro-6-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile is sourced from PubChem (CID 63511488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).