3-acetyl-5-ethoxy-2-fluorobenzonitrile

C11H10FNO2 — CID 131536022

IUPAC3-acetyl-5-ethoxy-2-fluorobenzonitrile
SMILESCCOc1cc(C#N)c(F)c(C(C)=O)c1
InChIInChI=1S/C11H10FNO2/c1-3-15-9-4-8(6-13)11(12)10(5-9)7(2)14/h4-5H,3H2,1-2H3
InChIKeyHIDPOLLOEISYJW-UHFFFAOYSA-N
MW207.20 g/mol
LogP2.30
Rot. Bonds3

About 3-acetyl-5-ethoxy-2-fluorobenzonitrile

3-acetyl-5-ethoxy-2-fluorobenzonitrile (PubChem CID 131536022) has the molecular formula C11H10FNO2 and a molecular weight of 207.20 g/mol. Its IUPAC name is 3-acetyl-5-ethoxy-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-acetyl-5-ethoxy-2-fluorobenzonitrile
PubChem CID131536022
Molecular FormulaC11H10FNO2
Molecular Weight207.20 g/mol
Exact Mass207.07
IUPAC Name3-acetyl-5-ethoxy-2-fluorobenzonitrile
SMILESCCOc1cc(C#N)c(F)c(C(C)=O)c1
InChIInChI=1S/C11H10FNO2/c1-3-15-9-4-8(6-13)11(12)10(5-9)7(2)14/h4-5H,3H2,1-2H3
InChIKeyHIDPOLLOEISYJW-UHFFFAOYSA-N
XLogP2.30
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetyl-6-(difluoromethyl)-4-ethoxybenzonitrile
CID 171030907
2-acetyl-3-chloro-5-ethoxybenzonitrile
CID 171001379
2-acetyl-4-ethoxy-6-nitrobenzonitrile
CID 171031047
5-ethoxy-2-hydroxybenzene-1,3-dicarbonitrile
CID 165349723
3-acetyl-5-bromo-2-ethoxybenzonitrile
CID 171001173
2-acetyl-5-ethoxy-4-iodobenzonitrile
CID 131546917
3-ethoxy-2-fluoro-5-hydroxybenzonitrile
CID 18444762
1-[3-(difluoromethyl)-5-ethoxyphenyl]ethanone
CID 170996432
2-acetyl-4-ethyl-5-fluorobenzonitrile
CID 131325163
2-acetyl-5-ethyl-4-fluorobenzonitrile
CID 131325165
3-acetyl-2-ethoxy-5-formylbenzonitrile
CID 171031026
1-[2-(difluoromethyl)-5-ethoxy-3-ethylphenyl]ethanone
CID 171032429

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-ethoxy-2-fluorobenzonitrile?
The IUPAC name of 3-acetyl-5-ethoxy-2-fluorobenzonitrile (CID 131536022) is 3-acetyl-5-ethoxy-2-fluorobenzonitrile.
What is the SMILES notation for 3-acetyl-5-ethoxy-2-fluorobenzonitrile?
The canonical SMILES for 3-acetyl-5-ethoxy-2-fluorobenzonitrile is CCOc1cc(C#N)c(F)c(C(C)=O)c1.
What is the InChIKey of 3-acetyl-5-ethoxy-2-fluorobenzonitrile?
The InChIKey is HIDPOLLOEISYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2/c1-3-15-9-4-8(6-13)11(12)10(5-9)7(2)14/h4-5H,3H2,1-2H3.
What are the key properties of 3-acetyl-5-ethoxy-2-fluorobenzonitrile?
3-acetyl-5-ethoxy-2-fluorobenzonitrile has a molecular weight of 207.20 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-ethoxy-2-fluorobenzonitrile is sourced from PubChem (CID 131536022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).