6-acetyl-3-(difluoromethyl)-2-ethylbenzonitrile

C12H11F2NO — CID 131257448

IUPAC6-acetyl-3-(difluoromethyl)-2-ethylbenzonitrile
SMILESCCc1c(C(F)F)ccc(C(C)=O)c1C#N
InChIInChI=1S/C12H11F2NO/c1-3-8-10(12(13)14)5-4-9(7(2)16)11(8)6-15/h4-5,12H,3H2,1-2H3
InChIKeyWDICRYUTQRHVDK-UHFFFAOYSA-N
MW223.22 g/mol
LogP3.26
Rot. Bonds3

About 6-acetyl-3-(difluoromethyl)-2-ethylbenzonitrile

6-acetyl-3-(difluoromethyl)-2-ethylbenzonitrile (PubChem CID 131257448) has the molecular formula C12H11F2NO and a molecular weight of 223.22 g/mol. Its IUPAC name is 6-acetyl-3-(difluoromethyl)-2-ethylbenzonitrile.

Molecular Properties

Compound Name6-acetyl-3-(difluoromethyl)-2-ethylbenzonitrile
PubChem CID131257448
Molecular FormulaC12H11F2NO
Molecular Weight223.22 g/mol
Exact Mass223.08
IUPAC Name6-acetyl-3-(difluoromethyl)-2-ethylbenzonitrile
SMILESCCc1c(C(F)F)ccc(C(C)=O)c1C#N
InChIInChI=1S/C12H11F2NO/c1-3-8-10(12(13)14)5-4-9(7(2)16)11(8)6-15/h4-5,12H,3H2,1-2H3
InChIKeyWDICRYUTQRHVDK-UHFFFAOYSA-N
XLogP3.26
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoic acid
CID 131378688
ethyl 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoate
CID 134651181
6-acetyl-3-amino-2-(difluoromethyl)benzonitrile
CID 170995714
6-acetyl-3-bromo-2-(difluoromethyl)benzonitrile
CID 171000737
ethyl 3-cyano-4-(difluoromethyl)-2-iodobenzoate
CID 134641722
2-acetyl-6-(difluoromethyl)-4-ethoxybenzonitrile
CID 171030907
ethyl 2-cyano-4-(difluoromethyl)-3-iodobenzoate
CID 134642291
1-[3-(difluoromethyl)-2-ethyl-5-methylphenyl]ethanone
CID 131626151
3-acetyl-2-ethoxy-6-ethylbenzonitrile
CID 171031000
6-acetyl-3-fluoro-2-iodobenzonitrile
CID 171021340
6-acetyl-3-amino-2-ethoxybenzonitrile
CID 170995806
6-acetyl-2-(difluoromethoxy)-3-fluorobenzonitrile
CID 131396248

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-(difluoromethyl)-2-ethylbenzonitrile?
The IUPAC name of 6-acetyl-3-(difluoromethyl)-2-ethylbenzonitrile (CID 131257448) is 6-acetyl-3-(difluoromethyl)-2-ethylbenzonitrile.
What is the SMILES notation for 6-acetyl-3-(difluoromethyl)-2-ethylbenzonitrile?
The canonical SMILES for 6-acetyl-3-(difluoromethyl)-2-ethylbenzonitrile is CCc1c(C(F)F)ccc(C(C)=O)c1C#N.
What is the InChIKey of 6-acetyl-3-(difluoromethyl)-2-ethylbenzonitrile?
The InChIKey is WDICRYUTQRHVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO/c1-3-8-10(12(13)14)5-4-9(7(2)16)11(8)6-15/h4-5,12H,3H2,1-2H3.
What are the key properties of 6-acetyl-3-(difluoromethyl)-2-ethylbenzonitrile?
6-acetyl-3-(difluoromethyl)-2-ethylbenzonitrile has a molecular weight of 223.22 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-(difluoromethyl)-2-ethylbenzonitrile is sourced from PubChem (CID 131257448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).