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

C16H12F3NO — CID 43320715

IUPAC4-(2,6-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile
SMILESCc1cccc(C)c1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H12F3NO/c1-10-4-3-5-11(2)15(10)21-13-7-6-12(9-20)14(8-13)16(17,18)19/h3-8H,1-2H3
InChIKeyWGPKLDKIJUOVQB-UHFFFAOYSA-N
MW291.27 g/mol
LogP4.99
Rot. Bonds2

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

4-(2,6-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile (PubChem CID 43320715) has the molecular formula C16H12F3NO and a molecular weight of 291.27 g/mol. Its IUPAC name is 4-(2,6-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2,6-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile
PubChem CID43320715
Molecular FormulaC16H12F3NO
Molecular Weight291.27 g/mol
Exact Mass291.09
IUPAC Name4-(2,6-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile
SMILESCc1cccc(C)c1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H12F3NO/c1-10-4-3-5-11(2)15(10)21-13-7-6-12(9-20)14(8-13)16(17,18)19/h3-8H,1-2H3
InChIKeyWGPKLDKIJUOVQB-UHFFFAOYSA-N
XLogP4.99
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4'-(Pentyloxy)(1,1'-biphenyl)-4-carbonitrile
CID 104171
(1,1'-Biphenyl)-4-carbonitrile, 4'-(heptyloxy)-
CID 104172
(1,1'-Biphenyl)-4-carbonitrile, 4'-propoxy-
CID 104291
(1,1'-Biphenyl)-4-carbonitrile, 4'-butoxy-
CID 104292
[1,1'-Biphenyl]-4-carbonitrile, 4'-(octyloxy)-
CID 104173
(1,1'-Biphenyl)-4-carbonitrile, 4'-(hexyloxy)-
CID 162465
4-Phenoxyphthalonitrile
CID 371800
m-Phenoxybenzyl cyanide
CID 40075
4-Methoxy-1-naphthonitrile
CID 80063
[1,1'-Biphenyl]-4-carbonitrile, 4'-ethoxy-
CID 93893
4-(Mesityloxy)-2-(trifluoromethyl)benzonitrile
CID 11587567
4-(o-Tolyloxy)-2-(trifluoromethyl)benzonitrile
CID 11608821

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2,6-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile (CID 43320715) is 4-(2,6-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2,6-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2,6-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile is Cc1cccc(C)c1Oc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2,6-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile?
The InChIKey is WGPKLDKIJUOVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO/c1-10-4-3-5-11(2)15(10)21-13-7-6-12(9-20)14(8-13)16(17,18)19/h3-8H,1-2H3.
What are the key properties of 4-(2,6-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile?
4-(2,6-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile has a molecular weight of 291.27 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43320715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).