4-(2-methoxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile

C16H12F3NO2 — CID 11630910

IUPAC4-(2-methoxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile
SMILESCOc1cc(C)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H12F3NO2/c1-10-3-6-14(15(7-10)21-2)22-12-5-4-11(9-20)13(8-12)16(17,18)19/h3-8H,1-2H3
InChIKeyCYANSKHXCRJRPW-UHFFFAOYSA-N
MW307.27 g/mol
LogP4.69
Rot. Bonds3

About 4-(2-methoxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile

4-(2-methoxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile (PubChem CID 11630910) has the molecular formula C16H12F3NO2 and a molecular weight of 307.27 g/mol. Its IUPAC name is 4-(2-methoxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-methoxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile
PubChem CID11630910
Molecular FormulaC16H12F3NO2
Molecular Weight307.27 g/mol
Exact Mass307.08
IUPAC Name4-(2-methoxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile
SMILESCOc1cc(C)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H12F3NO2/c1-10-3-6-14(15(7-10)21-2)22-12-5-4-11(9-20)13(8-12)16(17,18)19/h3-8H,1-2H3
InChIKeyCYANSKHXCRJRPW-UHFFFAOYSA-N
XLogP4.69
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2-methoxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile (CID 11630910) is 4-(2-methoxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2-methoxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2-methoxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile is COc1cc(C)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-methoxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile?
The InChIKey is CYANSKHXCRJRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO2/c1-10-3-6-14(15(7-10)21-2)22-12-5-4-11(9-20)13(8-12)16(17,18)19/h3-8H,1-2H3.
What are the key properties of 4-(2-methoxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile?
4-(2-methoxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile has a molecular weight of 307.27 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11630910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).