2-acetyl-6-(difluoromethyl)-4-ethoxybenzonitrile

C12H11F2NO2 — CID 171030907

IUPAC2-acetyl-6-(difluoromethyl)-4-ethoxybenzonitrile
SMILESCCOc1cc(C(C)=O)c(C#N)c(C(F)F)c1
InChIInChI=1S/C12H11F2NO2/c1-3-17-8-4-9(7(2)16)11(6-15)10(5-8)12(13)14/h4-5,12H,3H2,1-2H3
InChIKeySGZMEWMOPHNBGS-UHFFFAOYSA-N
MW239.22 g/mol
LogP3.10
Rot. Bonds4

About 2-acetyl-6-(difluoromethyl)-4-ethoxybenzonitrile

2-acetyl-6-(difluoromethyl)-4-ethoxybenzonitrile (PubChem CID 171030907) has the molecular formula C12H11F2NO2 and a molecular weight of 239.22 g/mol. Its IUPAC name is 2-acetyl-6-(difluoromethyl)-4-ethoxybenzonitrile.

Molecular Properties

Compound Name2-acetyl-6-(difluoromethyl)-4-ethoxybenzonitrile
PubChem CID171030907
Molecular FormulaC12H11F2NO2
Molecular Weight239.22 g/mol
Exact Mass239.08
IUPAC Name2-acetyl-6-(difluoromethyl)-4-ethoxybenzonitrile
SMILESCCOc1cc(C(C)=O)c(C#N)c(C(F)F)c1
InChIInChI=1S/C12H11F2NO2/c1-3-17-8-4-9(7(2)16)11(6-15)10(5-8)12(13)14/h4-5,12H,3H2,1-2H3
InChIKeySGZMEWMOPHNBGS-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetyl-4-ethoxy-6-nitrobenzonitrile
CID 171031047
3-acetyl-5-ethoxy-2-fluorobenzonitrile
CID 131536022
1-[2-(difluoromethyl)-5-ethoxy-3-ethylphenyl]ethanone
CID 171032429
1-[3-(difluoromethyl)-5-ethoxyphenyl]ethanone
CID 170996432
6-acetyl-3-(difluoromethyl)-2-ethylbenzonitrile
CID 131257448
2-acetyl-6-fluoro-4-methoxybenzonitrile
CID 131604971
methyl 2-cyano-3-(difluoromethyl)-5-hydroxybenzoate
CID 131334678
2-acetyl-6-amino-4-(difluoromethyl)benzonitrile
CID 170995908
ethyl 6-amino-5-cyano-4-(difluoromethyl)pyridine-2-carboxylate
CID 134664578
ethyl 2-[4-cyano-3-(difluoromethyl)-5-iodophenyl]acetate
CID 134653725
4-ethoxy-2-fluoro-6-hydroxybenzonitrile
CID 131422202
2-cyano-3-(difluoromethyl)-5-hydroxybenzoic acid
CID 119024386

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-6-(difluoromethyl)-4-ethoxybenzonitrile?
The IUPAC name of 2-acetyl-6-(difluoromethyl)-4-ethoxybenzonitrile (CID 171030907) is 2-acetyl-6-(difluoromethyl)-4-ethoxybenzonitrile.
What is the SMILES notation for 2-acetyl-6-(difluoromethyl)-4-ethoxybenzonitrile?
The canonical SMILES for 2-acetyl-6-(difluoromethyl)-4-ethoxybenzonitrile is CCOc1cc(C(C)=O)c(C#N)c(C(F)F)c1.
What is the InChIKey of 2-acetyl-6-(difluoromethyl)-4-ethoxybenzonitrile?
The InChIKey is SGZMEWMOPHNBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO2/c1-3-17-8-4-9(7(2)16)11(6-15)10(5-8)12(13)14/h4-5,12H,3H2,1-2H3.
What are the key properties of 2-acetyl-6-(difluoromethyl)-4-ethoxybenzonitrile?
2-acetyl-6-(difluoromethyl)-4-ethoxybenzonitrile has a molecular weight of 239.22 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-6-(difluoromethyl)-4-ethoxybenzonitrile is sourced from PubChem (CID 171030907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).