4-(2-ethylphenoxy)-2-(trifluoromethyl)benzonitrile

C16H12F3NO — CID 43364282

IUPAC4-(2-ethylphenoxy)-2-(trifluoromethyl)benzonitrile
SMILESCCc1ccccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H12F3NO/c1-2-11-5-3-4-6-15(11)21-13-8-7-12(10-20)14(9-13)16(17,18)19/h3-9H,2H2,1H3
InChIKeyBUQGJALCBYKRRC-UHFFFAOYSA-N
MW291.27 g/mol
LogP4.93
Rot. Bonds3

About 4-(2-ethylphenoxy)-2-(trifluoromethyl)benzonitrile

4-(2-ethylphenoxy)-2-(trifluoromethyl)benzonitrile (PubChem CID 43364282) has the molecular formula C16H12F3NO and a molecular weight of 291.27 g/mol. Its IUPAC name is 4-(2-ethylphenoxy)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-ethylphenoxy)-2-(trifluoromethyl)benzonitrile
PubChem CID43364282
Molecular FormulaC16H12F3NO
Molecular Weight291.27 g/mol
Exact Mass291.09
IUPAC Name4-(2-ethylphenoxy)-2-(trifluoromethyl)benzonitrile
SMILESCCc1ccccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H12F3NO/c1-2-11-5-3-4-6-15(11)21-13-8-7-12(10-20)14(9-13)16(17,18)19/h3-9H,2H2,1H3
InChIKeyBUQGJALCBYKRRC-UHFFFAOYSA-N
XLogP4.93
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(2-ethylphenoxy)-2-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylphenoxy)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2-ethylphenoxy)-2-(trifluoromethyl)benzonitrile (CID 43364282) is 4-(2-ethylphenoxy)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2-ethylphenoxy)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2-ethylphenoxy)-2-(trifluoromethyl)benzonitrile is CCc1ccccc1Oc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-ethylphenoxy)-2-(trifluoromethyl)benzonitrile?
The InChIKey is BUQGJALCBYKRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO/c1-2-11-5-3-4-6-15(11)21-13-8-7-12(10-20)14(9-13)16(17,18)19/h3-9H,2H2,1H3.
What are the key properties of 4-(2-ethylphenoxy)-2-(trifluoromethyl)benzonitrile?
4-(2-ethylphenoxy)-2-(trifluoromethyl)benzonitrile has a molecular weight of 291.27 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylphenoxy)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43364282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).