2-(2-chloro-5-methylphenyl)-4-methyl-5-[2-methyl-5-(trifluoromethyl)phenyl]benzonitrile

C23H17ClF3N — CID 162581553

IUPAC2-(2-chloro-5-methylphenyl)-4-methyl-5-[2-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccc(Cl)c(-c2cc(C)c(-c3cc(C(F)(F)F)ccc3C)cc2C#N)c1
InChIInChI=1S/C23H17ClF3N/c1-13-4-7-22(24)21(8-13)20-9-15(3)18(10-16(20)12-28)19-11-17(23(25,26)27)6-5-14(19)2/h4-11H,1-3H3
InChIKeyCVWJLWSBCQQSID-UHFFFAOYSA-N
MW399.84 g/mol
LogP7.49
Rot. Bonds2

About 2-(2-chloro-5-methylphenyl)-4-methyl-5-[2-methyl-5-(trifluoromethyl)phenyl]benzonitrile

2-(2-chloro-5-methylphenyl)-4-methyl-5-[2-methyl-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 162581553) has the molecular formula C23H17ClF3N and a molecular weight of 399.84 g/mol. Its IUPAC name is 2-(2-chloro-5-methylphenyl)-4-methyl-5-[2-methyl-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-(2-chloro-5-methylphenyl)-4-methyl-5-[2-methyl-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID162581553
Molecular FormulaC23H17ClF3N
Molecular Weight399.84 g/mol
Exact Mass399.10
IUPAC Name2-(2-chloro-5-methylphenyl)-4-methyl-5-[2-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccc(Cl)c(-c2cc(C)c(-c3cc(C(F)(F)F)ccc3C)cc2C#N)c1
InChIInChI=1S/C23H17ClF3N/c1-13-4-7-22(24)21(8-13)20-9-15(3)18(10-16(20)12-28)19-11-17(23(25,26)27)6-5-14(19)2/h4-11H,1-3H3
InChIKeyCVWJLWSBCQQSID-UHFFFAOYSA-N
XLogP7.49
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.84
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2-chloro-5-fluorophenyl)-4-(trifluoromethyl)benzonitrile
CID 172915525
1-chloro-2-(4-methylphenyl)-4-(trifluoromethyl)benzene
CID 162568601
2-fluoro-3-[2-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 154468811
1,2,3-trichloro-4-[2-methyl-5-(trifluoromethyl)phenyl]benzene
CID 134620909
2-(2,5-dimethylanilino)-5-(trifluoromethyl)benzonitrile
CID 43153539
1,4-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]phenyl]benzene
CID 139967906
2-(4-chloro-3-fluorophenyl)-4-(trifluoromethyl)benzonitrile
CID 172989647
1-methyl-2-(3-methylphenyl)-4-(trifluoromethyl)benzene
CID 91161720
1-chloro-2-[2-ethynyl-5-(trifluoromethyl)phenyl]-4-fluorobenzene
CID 172653758
2-methyl-7-(trifluoromethyl)tetraphenylene
CID 162399376
1-chloro-4-methyl-2-[2-(trifluoromethyl)phenyl]benzene
CID 119000204
4-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonitrile
CID 175289378

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methylphenyl)-4-methyl-5-[2-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2-(2-chloro-5-methylphenyl)-4-methyl-5-[2-methyl-5-(trifluoromethyl)phenyl]benzonitrile (CID 162581553) is 2-(2-chloro-5-methylphenyl)-4-methyl-5-[2-methyl-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2-(2-chloro-5-methylphenyl)-4-methyl-5-[2-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2-(2-chloro-5-methylphenyl)-4-methyl-5-[2-methyl-5-(trifluoromethyl)phenyl]benzonitrile is Cc1ccc(Cl)c(-c2cc(C)c(-c3cc(C(F)(F)F)ccc3C)cc2C#N)c1.
What is the InChIKey of 2-(2-chloro-5-methylphenyl)-4-methyl-5-[2-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is CVWJLWSBCQQSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N/c1-13-4-7-22(24)21(8-13)20-9-15(3)18(10-16(20)12-28)19-11-17(23(25,26)27)6-5-14(19)2/h4-11H,1-3H3.
What are the key properties of 2-(2-chloro-5-methylphenyl)-4-methyl-5-[2-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
2-(2-chloro-5-methylphenyl)-4-methyl-5-[2-methyl-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 399.84 g/mol, XLogP of 7.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methylphenyl)-4-methyl-5-[2-methyl-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 162581553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).