5-acetyl-2-(difluoromethoxy)-4-ethylbenzonitrile

C12H11F2NO2 — CID 171030848

IUPAC5-acetyl-2-(difluoromethoxy)-4-ethylbenzonitrile
SMILESCCc1cc(OC(F)F)c(C#N)cc1C(C)=O
InChIInChI=1S/C12H11F2NO2/c1-3-8-5-11(17-12(13)14)9(6-15)4-10(8)7(2)16/h4-5,12H,3H2,1-2H3
InChIKeyYYPLSCBURFAVAA-UHFFFAOYSA-N
MW239.22 g/mol
LogP2.92
Rot. Bonds4

About 5-acetyl-2-(difluoromethoxy)-4-ethylbenzonitrile

5-acetyl-2-(difluoromethoxy)-4-ethylbenzonitrile (PubChem CID 171030848) has the molecular formula C12H11F2NO2 and a molecular weight of 239.22 g/mol. Its IUPAC name is 5-acetyl-2-(difluoromethoxy)-4-ethylbenzonitrile.

Molecular Properties

Compound Name5-acetyl-2-(difluoromethoxy)-4-ethylbenzonitrile
PubChem CID171030848
Molecular FormulaC12H11F2NO2
Molecular Weight239.22 g/mol
Exact Mass239.08
IUPAC Name5-acetyl-2-(difluoromethoxy)-4-ethylbenzonitrile
SMILESCCc1cc(OC(F)F)c(C#N)cc1C(C)=O
InChIInChI=1S/C12H11F2NO2/c1-3-8-5-11(17-12(13)14)9(6-15)4-10(8)7(2)16/h4-5,12H,3H2,1-2H3
InChIKeyYYPLSCBURFAVAA-UHFFFAOYSA-N
XLogP2.92
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[5-cyano-4-(difluoromethoxy)-2-ethylphenyl]acetate
CID 134613385
5-acetyl-4-ethyl-2-hydroxybenzonitrile
CID 131349259
1-[5-(difluoromethoxy)-2-ethyl-4-nitrophenyl]ethanone
CID 171031781
ethyl 2-[4-cyano-5-(difluoromethoxy)-2-fluorophenyl]acetate
CID 134653797
2-[4-cyano-2-(difluoromethoxy)-5-methoxyphenyl]acetic acid
CID 118827849
2-[2-(chloromethyl)-4-cyano-5-(difluoromethoxy)phenyl]acetic acid
CID 134619935
ethyl 2-[2-cyano-5-(difluoromethoxy)-4-ethylphenyl]acetate
CID 134614974
2-(chloromethyl)-4-cyano-5-(difluoromethoxy)benzoic acid
CID 134619934
ethyl 2-[4-cyano-5-(difluoromethoxy)-2-formylphenyl]acetate
CID 134653807
ethyl 2-[5-cyano-4-(difluoromethoxy)-2-fluorophenyl]acetate
CID 134653787
methyl 4-(bromomethyl)-5-cyano-2-(difluoromethoxy)benzoate
CID 134645971
ethyl 5-cyano-4-(difluoromethoxy)-2-(trifluoromethylsulfanyl)benzoate
CID 134643705

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(difluoromethoxy)-4-ethylbenzonitrile?
The IUPAC name of 5-acetyl-2-(difluoromethoxy)-4-ethylbenzonitrile (CID 171030848) is 5-acetyl-2-(difluoromethoxy)-4-ethylbenzonitrile.
What is the SMILES notation for 5-acetyl-2-(difluoromethoxy)-4-ethylbenzonitrile?
The canonical SMILES for 5-acetyl-2-(difluoromethoxy)-4-ethylbenzonitrile is CCc1cc(OC(F)F)c(C#N)cc1C(C)=O.
What is the InChIKey of 5-acetyl-2-(difluoromethoxy)-4-ethylbenzonitrile?
The InChIKey is YYPLSCBURFAVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO2/c1-3-8-5-11(17-12(13)14)9(6-15)4-10(8)7(2)16/h4-5,12H,3H2,1-2H3.
What are the key properties of 5-acetyl-2-(difluoromethoxy)-4-ethylbenzonitrile?
5-acetyl-2-(difluoromethoxy)-4-ethylbenzonitrile has a molecular weight of 239.22 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(difluoromethoxy)-4-ethylbenzonitrile is sourced from PubChem (CID 171030848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).