3-[4-(difluoromethoxy)-2-ethylphenyl]propanenitrile

C12H13F2NO — CID 118818436

IUPAC3-[4-(difluoromethoxy)-2-ethylphenyl]propanenitrile
SMILESCCc1cc(OC(F)F)ccc1CCC#N
InChIInChI=1S/C12H13F2NO/c1-2-9-8-11(16-12(13)14)6-5-10(9)4-3-7-15/h5-6,8,12H,2-4H2,1H3
InChIKeyVCELBHABGHIVQS-UHFFFAOYSA-N
MW225.24 g/mol
LogP3.31
Rot. Bonds5

About 3-[4-(difluoromethoxy)-2-ethylphenyl]propanenitrile

3-[4-(difluoromethoxy)-2-ethylphenyl]propanenitrile (PubChem CID 118818436) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-2-ethylphenyl]propanenitrile.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-2-ethylphenyl]propanenitrile
PubChem CID118818436
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name3-[4-(difluoromethoxy)-2-ethylphenyl]propanenitrile
SMILESCCc1cc(OC(F)F)ccc1CCC#N
InChIInChI=1S/C12H13F2NO/c1-2-9-8-11(16-12(13)14)6-5-10(9)4-3-7-15/h5-6,8,12H,2-4H2,1H3
InChIKeyVCELBHABGHIVQS-UHFFFAOYSA-N
XLogP3.31
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-ethoxy-2-ethylphenyl)butanenitrile
CID 83941707
3-[2-(difluoromethyl)-4-methoxyphenyl]propanenitrile
CID 118826042
2-[4-(difluoromethoxy)-2-propan-2-ylphenyl]acetonitrile
CID 151460723
3-[2-(difluoromethoxy)-4-formylphenyl]propanenitrile
CID 118831557
3-(2-ethylphenyl)propanenitrile
CID 66922465
methyl 3-(2-cyanoethyl)-5-(difluoromethoxy)benzoate
CID 134649366
3-[2-(difluoromethoxy)-5-fluorophenyl]propanenitrile
CID 118848555
methyl 2-[2-cyano-5-(difluoromethoxy)-3-ethylphenyl]acetate
CID 134613957
2-[2-cyano-4-(difluoromethoxy)-6-ethylphenyl]acetic acid
CID 135742926
3-(2-ethyl-5-iodophenyl)propanenitrile
CID 131168201
ethyl 3-(2-cyanoethyl)-4-ethylbenzoate
CID 134642932
2-[3-(2-cyanoethyl)-4-ethylphenyl]-2-hydroxyacetic acid
CID 135741022

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-2-ethylphenyl]propanenitrile?
The IUPAC name of 3-[4-(difluoromethoxy)-2-ethylphenyl]propanenitrile (CID 118818436) is 3-[4-(difluoromethoxy)-2-ethylphenyl]propanenitrile.
What is the SMILES notation for 3-[4-(difluoromethoxy)-2-ethylphenyl]propanenitrile?
The canonical SMILES for 3-[4-(difluoromethoxy)-2-ethylphenyl]propanenitrile is CCc1cc(OC(F)F)ccc1CCC#N.
What is the InChIKey of 3-[4-(difluoromethoxy)-2-ethylphenyl]propanenitrile?
The InChIKey is VCELBHABGHIVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c1-2-9-8-11(16-12(13)14)6-5-10(9)4-3-7-15/h5-6,8,12H,2-4H2,1H3.
What are the key properties of 3-[4-(difluoromethoxy)-2-ethylphenyl]propanenitrile?
3-[4-(difluoromethoxy)-2-ethylphenyl]propanenitrile has a molecular weight of 225.24 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-2-ethylphenyl]propanenitrile is sourced from PubChem (CID 118818436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).