4-(3,4-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile

C16H12F3NO — CID 43320722

IUPAC4-(3,4-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile
SMILESCc1ccc(Oc2ccc(C#N)c(C(F)(F)F)c2)cc1C
InChIInChI=1S/C16H12F3NO/c1-10-3-5-13(7-11(10)2)21-14-6-4-12(9-20)15(8-14)16(17,18)19/h3-8H,1-2H3
InChIKeyBDGQDGASHKZOSH-UHFFFAOYSA-N
MW291.27 g/mol
LogP4.99
Rot. Bonds2

About 4-(3,4-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile

4-(3,4-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile (PubChem CID 43320722) has the molecular formula C16H12F3NO and a molecular weight of 291.27 g/mol. Its IUPAC name is 4-(3,4-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3,4-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile
PubChem CID43320722
Molecular FormulaC16H12F3NO
Molecular Weight291.27 g/mol
Exact Mass291.09
IUPAC Name4-(3,4-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile
SMILESCc1ccc(Oc2ccc(C#N)c(C(F)(F)F)c2)cc1C
InChIInChI=1S/C16H12F3NO/c1-10-3-5-13(7-11(10)2)21-14-6-4-12(9-20)15(8-14)16(17,18)19/h3-8H,1-2H3
InChIKeyBDGQDGASHKZOSH-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-(4-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43138559
4-(2-fluoro-3-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 107658030
2-(3,4-dimethylphenoxy)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79876010
4-(4-formylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 51051320
3,4-dimethylbenzonitrile;ethane;4-methyl-2-(trifluoromethyl)benzonitrile
CID 143594388
4-(2-chloro-5-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43364396
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile
CID 11546106
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile
CID 11517854
4-(1-ethylpyrazol-4-yl)oxy-2-(trifluoromethyl)benzonitrile
CID 116801192
4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile
CID 54936581
4-(3-amino-4-methylphenoxy)-2-methylbenzonitrile
CID 114252551

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3,4-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile (CID 43320722) is 4-(3,4-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3,4-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3,4-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile is Cc1ccc(Oc2ccc(C#N)c(C(F)(F)F)c2)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile?
The InChIKey is BDGQDGASHKZOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO/c1-10-3-5-13(7-11(10)2)21-14-6-4-12(9-20)15(8-14)16(17,18)19/h3-8H,1-2H3.
What are the key properties of 4-(3,4-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile?
4-(3,4-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-(3,4-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43320722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).