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

C12H11F2NO — CID 131259248

IUPAC5-acetyl-2-(difluoromethyl)-3-ethylbenzonitrile
SMILESCCc1cc(C(C)=O)cc(C#N)c1C(F)F
InChIInChI=1S/C12H11F2NO/c1-3-8-4-9(7(2)16)5-10(6-15)11(8)12(13)14/h4-5,12H,3H2,1-2H3
InChIKeyBSLNVKHAGWESKE-UHFFFAOYSA-N
MW223.22 g/mol
LogP3.26
Rot. Bonds3

About 5-acetyl-2-(difluoromethyl)-3-ethylbenzonitrile

5-acetyl-2-(difluoromethyl)-3-ethylbenzonitrile (PubChem CID 131259248) has the molecular formula C12H11F2NO and a molecular weight of 223.22 g/mol. Its IUPAC name is 5-acetyl-2-(difluoromethyl)-3-ethylbenzonitrile.

Molecular Properties

Compound Name5-acetyl-2-(difluoromethyl)-3-ethylbenzonitrile
PubChem CID131259248
Molecular FormulaC12H11F2NO
Molecular Weight223.22 g/mol
Exact Mass223.08
IUPAC Name5-acetyl-2-(difluoromethyl)-3-ethylbenzonitrile
SMILESCCc1cc(C(C)=O)cc(C#N)c1C(F)F
InChIInChI=1S/C12H11F2NO/c1-3-8-4-9(7(2)16)5-10(6-15)11(8)12(13)14/h4-5,12H,3H2,1-2H3
InChIKeyBSLNVKHAGWESKE-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-cyano-4-(difluoromethyl)-5-ethylbenzoic acid
CID 131468290
5-acetyl-2-(difluoromethyl)-3-iodobenzonitrile
CID 131327033
1-[4-(difluoromethyl)-3-ethyl-5-methylphenyl]ethanone
CID 131626156
ethyl 2-[3-(chloromethyl)-5-cyano-4-(difluoromethyl)phenyl]acetate
CID 134632963
methyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134613776
ethyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134614746
2-[6-cyano-2-(difluoromethyl)-3-ethylphenyl]acetic acid
CID 134615287
ethyl 2-[3-cyano-2-(difluoromethyl)-5-nitrophenyl]acetate
CID 134654006
methyl 2-[4-cyano-5-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetate
CID 134685667
methyl 2-[4-cyano-3-(difluoromethyl)-6-methyl-2-pyridinyl]acetate
CID 133107710
5-acetyl-2-(difluoromethoxy)-4-ethylbenzonitrile
CID 171030848
2-acetyl-4-ethyl-5-fluorobenzonitrile
CID 131325163

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(difluoromethyl)-3-ethylbenzonitrile?
The IUPAC name of 5-acetyl-2-(difluoromethyl)-3-ethylbenzonitrile (CID 131259248) is 5-acetyl-2-(difluoromethyl)-3-ethylbenzonitrile.
What is the SMILES notation for 5-acetyl-2-(difluoromethyl)-3-ethylbenzonitrile?
The canonical SMILES for 5-acetyl-2-(difluoromethyl)-3-ethylbenzonitrile is CCc1cc(C(C)=O)cc(C#N)c1C(F)F.
What is the InChIKey of 5-acetyl-2-(difluoromethyl)-3-ethylbenzonitrile?
The InChIKey is BSLNVKHAGWESKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO/c1-3-8-4-9(7(2)16)5-10(6-15)11(8)12(13)14/h4-5,12H,3H2,1-2H3.
What are the key properties of 5-acetyl-2-(difluoromethyl)-3-ethylbenzonitrile?
5-acetyl-2-(difluoromethyl)-3-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 5-acetyl-2-(difluoromethyl)-3-ethylbenzonitrile is sourced from PubChem (CID 131259248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).