2-(trifluoromethyl)-4-(2,4,6-trimethylphenoxy)benzonitrile

C17H14F3NO — CID 11587567

IUPAC2-(trifluoromethyl)-4-(2,4,6-trimethylphenoxy)benzonitrile
SMILESCc1cc(C)c(Oc2ccc(C#N)c(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C17H14F3NO/c1-10-6-11(2)16(12(3)7-10)22-14-5-4-13(9-21)15(8-14)17(18,19)20/h4-8H,1-3H3
InChIKeyXMMDWVWTOYZZAJ-UHFFFAOYSA-N
MW305.30 g/mol
LogP5.29
Rot. Bonds2

About 2-(trifluoromethyl)-4-(2,4,6-trimethylphenoxy)benzonitrile

2-(trifluoromethyl)-4-(2,4,6-trimethylphenoxy)benzonitrile (PubChem CID 11587567) has the molecular formula C17H14F3NO and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-(trifluoromethyl)-4-(2,4,6-trimethylphenoxy)benzonitrile.

Molecular Properties

Compound Name2-(trifluoromethyl)-4-(2,4,6-trimethylphenoxy)benzonitrile
PubChem CID11587567
Molecular FormulaC17H14F3NO
Molecular Weight305.30 g/mol
Exact Mass305.10
IUPAC Name2-(trifluoromethyl)-4-(2,4,6-trimethylphenoxy)benzonitrile
SMILESCc1cc(C)c(Oc2ccc(C#N)c(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C17H14F3NO/c1-10-6-11(2)16(12(3)7-10)22-14-5-4-13(9-21)15(8-14)17(18,19)20/h4-8H,1-3H3
InChIKeyXMMDWVWTOYZZAJ-UHFFFAOYSA-N
XLogP5.29
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.30
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-4-(2,4,6-trimethylphenoxy)benzonitrile?
The IUPAC name of 2-(trifluoromethyl)-4-(2,4,6-trimethylphenoxy)benzonitrile (CID 11587567) is 2-(trifluoromethyl)-4-(2,4,6-trimethylphenoxy)benzonitrile.
What is the SMILES notation for 2-(trifluoromethyl)-4-(2,4,6-trimethylphenoxy)benzonitrile?
The canonical SMILES for 2-(trifluoromethyl)-4-(2,4,6-trimethylphenoxy)benzonitrile is Cc1cc(C)c(Oc2ccc(C#N)c(C(F)(F)F)c2)c(C)c1.
What is the InChIKey of 2-(trifluoromethyl)-4-(2,4,6-trimethylphenoxy)benzonitrile?
The InChIKey is XMMDWVWTOYZZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO/c1-10-6-11(2)16(12(3)7-10)22-14-5-4-13(9-21)15(8-14)17(18,19)20/h4-8H,1-3H3.
What are the key properties of 2-(trifluoromethyl)-4-(2,4,6-trimethylphenoxy)benzonitrile?
2-(trifluoromethyl)-4-(2,4,6-trimethylphenoxy)benzonitrile has a molecular weight of 305.30 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-4-(2,4,6-trimethylphenoxy)benzonitrile is sourced from PubChem (CID 11587567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).