3-(2,2-difluoro-2-phenylethoxy)-4-methylbenzonitrile

C16H13F2NO — CID 107663131

IUPAC3-(2,2-difluoro-2-phenylethoxy)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCC(F)(F)c1ccccc1
InChIInChI=1S/C16H13F2NO/c1-12-7-8-13(10-19)9-15(12)20-11-16(17,18)14-5-3-2-4-6-14/h2-9H,11H2,1H3
InChIKeyZWFLVOHIAUXIQA-UHFFFAOYSA-N
MW273.28 g/mol
LogP4.04
Rot. Bonds4

About 3-(2,2-difluoro-2-phenylethoxy)-4-methylbenzonitrile

3-(2,2-difluoro-2-phenylethoxy)-4-methylbenzonitrile (PubChem CID 107663131) has the molecular formula C16H13F2NO and a molecular weight of 273.28 g/mol. Its IUPAC name is 3-(2,2-difluoro-2-phenylethoxy)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(2,2-difluoro-2-phenylethoxy)-4-methylbenzonitrile
PubChem CID107663131
Molecular FormulaC16H13F2NO
Molecular Weight273.28 g/mol
Exact Mass273.10
IUPAC Name3-(2,2-difluoro-2-phenylethoxy)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCC(F)(F)c1ccccc1
InChIInChI=1S/C16H13F2NO/c1-12-7-8-13(10-19)9-15(12)20-11-16(17,18)14-5-3-2-4-6-14/h2-9H,11H2,1H3
InChIKeyZWFLVOHIAUXIQA-UHFFFAOYSA-N
XLogP4.04
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(2,2-difluoro-2-phenylethoxy)-4-methylbenzonitrile 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 3-(2,2-difluoro-2-phenylethoxy)-4-methylbenzonitrile?
The IUPAC name of 3-(2,2-difluoro-2-phenylethoxy)-4-methylbenzonitrile (CID 107663131) is 3-(2,2-difluoro-2-phenylethoxy)-4-methylbenzonitrile.
What is the SMILES notation for 3-(2,2-difluoro-2-phenylethoxy)-4-methylbenzonitrile?
The canonical SMILES for 3-(2,2-difluoro-2-phenylethoxy)-4-methylbenzonitrile is Cc1ccc(C#N)cc1OCC(F)(F)c1ccccc1.
What is the InChIKey of 3-(2,2-difluoro-2-phenylethoxy)-4-methylbenzonitrile?
The InChIKey is ZWFLVOHIAUXIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO/c1-12-7-8-13(10-19)9-15(12)20-11-16(17,18)14-5-3-2-4-6-14/h2-9H,11H2,1H3.
What are the key properties of 3-(2,2-difluoro-2-phenylethoxy)-4-methylbenzonitrile?
3-(2,2-difluoro-2-phenylethoxy)-4-methylbenzonitrile has a molecular weight of 273.28 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-2-phenylethoxy)-4-methylbenzonitrile is sourced from PubChem (CID 107663131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).