2-acetyl-3-ethyl-5-fluorobenzonitrile

C11H10FNO — CID 131325161

IUPAC2-acetyl-3-ethyl-5-fluorobenzonitrile
SMILESCCc1cc(F)cc(C#N)c1C(C)=O
InChIInChI=1S/C11H10FNO/c1-3-8-4-10(12)5-9(6-13)11(8)7(2)14/h4-5H,3H2,1-2H3
InChIKeyOSQTZEIBOGLPMK-UHFFFAOYSA-N
MW191.20 g/mol
LogP2.46
Rot. Bonds2

About 2-acetyl-3-ethyl-5-fluorobenzonitrile

2-acetyl-3-ethyl-5-fluorobenzonitrile (PubChem CID 131325161) has the molecular formula C11H10FNO and a molecular weight of 191.20 g/mol. Its IUPAC name is 2-acetyl-3-ethyl-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-acetyl-3-ethyl-5-fluorobenzonitrile
PubChem CID131325161
Molecular FormulaC11H10FNO
Molecular Weight191.20 g/mol
Exact Mass191.07
IUPAC Name2-acetyl-3-ethyl-5-fluorobenzonitrile
SMILESCCc1cc(F)cc(C#N)c1C(C)=O
InChIInChI=1S/C11H10FNO/c1-3-8-4-10(12)5-9(6-13)11(8)7(2)14/h4-5H,3H2,1-2H3
InChIKeyOSQTZEIBOGLPMK-UHFFFAOYSA-N
XLogP2.46
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-acetyl-3-ethyl-5-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(chloromethyl)-6-cyano-4-fluorobenzoic acid
CID 131051901
methyl 2-(aminomethyl)-6-cyano-4-fluorobenzoate
CID 131470650
2-acetyl-4-ethyl-5-fluorobenzonitrile
CID 131325163
2-acetyl-5-ethyl-4-fluorobenzonitrile
CID 131325165
2-cyano-6-ethyl-4-sulfanylbenzoic acid
CID 131010847
2-bromo-6-cyano-4-fluorobenzoic acid
CID 119007082
2-acetyl-5-bromo-3-fluorobenzonitrile
CID 171008894
2-(2-amino-3-cyano-5-fluorophenyl)acetic acid
CID 171011172
2-cyano-4,6-difluorobenzoyl chloride
CID 131072058
2-acetyl-5-ethyl-3-formylbenzonitrile
CID 171031089
2-cyano-4-ethyl-6-(hydroxymethyl)benzoic acid
CID 131315287
methyl 2-cyano-6-ethyl-4-methylbenzoate
CID 134613889

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-ethyl-5-fluorobenzonitrile?
The IUPAC name of 2-acetyl-3-ethyl-5-fluorobenzonitrile (CID 131325161) is 2-acetyl-3-ethyl-5-fluorobenzonitrile.
What is the SMILES notation for 2-acetyl-3-ethyl-5-fluorobenzonitrile?
The canonical SMILES for 2-acetyl-3-ethyl-5-fluorobenzonitrile is CCc1cc(F)cc(C#N)c1C(C)=O.
What is the InChIKey of 2-acetyl-3-ethyl-5-fluorobenzonitrile?
The InChIKey is OSQTZEIBOGLPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO/c1-3-8-4-10(12)5-9(6-13)11(8)7(2)14/h4-5H,3H2,1-2H3.
What are the key properties of 2-acetyl-3-ethyl-5-fluorobenzonitrile?
2-acetyl-3-ethyl-5-fluorobenzonitrile has a molecular weight of 191.20 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-ethyl-5-fluorobenzonitrile is sourced from PubChem (CID 131325161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).