3-[2-(difluoromethoxy)-6-ethoxyphenyl]propanenitrile

C12H13F2NO2 — CID 118808962

IUPAC3-[2-(difluoromethoxy)-6-ethoxyphenyl]propanenitrile
SMILESCCOc1cccc(OC(F)F)c1CCC#N
InChIInChI=1S/C12H13F2NO2/c1-2-16-10-6-3-7-11(17-12(13)14)9(10)5-4-8-15/h3,6-7,12H,2,4-5H2,1H3
InChIKeyNPQKAYQXFBKGJZ-UHFFFAOYSA-N
MW241.24 g/mol
LogP3.14
Rot. Bonds6

About 3-[2-(difluoromethoxy)-6-ethoxyphenyl]propanenitrile

3-[2-(difluoromethoxy)-6-ethoxyphenyl]propanenitrile (PubChem CID 118808962) has the molecular formula C12H13F2NO2 and a molecular weight of 241.24 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-6-ethoxyphenyl]propanenitrile.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)-6-ethoxyphenyl]propanenitrile
PubChem CID118808962
Molecular FormulaC12H13F2NO2
Molecular Weight241.24 g/mol
Exact Mass241.09
IUPAC Name3-[2-(difluoromethoxy)-6-ethoxyphenyl]propanenitrile
SMILESCCOc1cccc(OC(F)F)c1CCC#N
InChIInChI=1S/C12H13F2NO2/c1-2-16-10-6-3-7-11(17-12(13)14)9(10)5-4-8-15/h3,6-7,12H,2,4-5H2,1H3
InChIKeyNPQKAYQXFBKGJZ-UHFFFAOYSA-N
XLogP3.14
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[2-(difluoromethoxy)-6-ethoxyphenyl]propanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-(2-cyanoethyl)-3-(difluoromethoxy)benzoate
CID 134649360
3-(2-ethoxyphenyl)propanenitrile
CID 53434291
3-(2-ethoxyphenoxy)propanenitrile
CID 2345484
2-[2-(difluoromethoxy)-6-propanoylphenyl]acetonitrile
CID 118842906
3-[2-(difluoromethoxy)-5-fluorophenyl]propanenitrile
CID 118848555
1-(difluoromethoxy)-3-ethoxy-2-(trifluoromethoxy)benzene
CID 171027360
1-(difluoromethoxy)-2-ethyl-3-methylbenzene
CID 118269125
1-chloro-2-(3-chloropropyl)-3-(difluoromethoxy)benzene
CID 118836110
2-[2-(difluoromethoxy)-6-ethoxyphenyl]propanal
CID 134639459
2,6-diethoxybenzonitrile
CID 3018118
ethyl 2-(2-cyanoethyl)-6-ethoxybenzoate
CID 134641279
4-(2-ethoxy-6-formylphenoxy)butanenitrile
CID 43366511

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)-6-ethoxyphenyl]propanenitrile?
The IUPAC name of 3-[2-(difluoromethoxy)-6-ethoxyphenyl]propanenitrile (CID 118808962) is 3-[2-(difluoromethoxy)-6-ethoxyphenyl]propanenitrile.
What is the SMILES notation for 3-[2-(difluoromethoxy)-6-ethoxyphenyl]propanenitrile?
The canonical SMILES for 3-[2-(difluoromethoxy)-6-ethoxyphenyl]propanenitrile is CCOc1cccc(OC(F)F)c1CCC#N.
What is the InChIKey of 3-[2-(difluoromethoxy)-6-ethoxyphenyl]propanenitrile?
The InChIKey is NPQKAYQXFBKGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2/c1-2-16-10-6-3-7-11(17-12(13)14)9(10)5-4-8-15/h3,6-7,12H,2,4-5H2,1H3.
What are the key properties of 3-[2-(difluoromethoxy)-6-ethoxyphenyl]propanenitrile?
3-[2-(difluoromethoxy)-6-ethoxyphenyl]propanenitrile has a molecular weight of 241.24 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)-6-ethoxyphenyl]propanenitrile is sourced from PubChem (CID 118808962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).