2-acetyl-3-fluoro-6-methoxybenzonitrile

C10H8FNO2 — CID 83410546

IUPAC2-acetyl-3-fluoro-6-methoxybenzonitrile
SMILESCOc1ccc(F)c(C(C)=O)c1C#N
InChIInChI=1S/C10H8FNO2/c1-6(13)10-7(5-12)9(14-2)4-3-8(10)11/h3-4H,1-2H3
InChIKeyXOPKYCUNOZRYOH-UHFFFAOYSA-N
MW193.18 g/mol
LogP1.91
Rot. Bonds2

About 2-acetyl-3-fluoro-6-methoxybenzonitrile

2-acetyl-3-fluoro-6-methoxybenzonitrile (PubChem CID 83410546) has the molecular formula C10H8FNO2 and a molecular weight of 193.18 g/mol. Its IUPAC name is 2-acetyl-3-fluoro-6-methoxybenzonitrile.

Molecular Properties

Compound Name2-acetyl-3-fluoro-6-methoxybenzonitrile
PubChem CID83410546
Molecular FormulaC10H8FNO2
Molecular Weight193.18 g/mol
Exact Mass193.05
IUPAC Name2-acetyl-3-fluoro-6-methoxybenzonitrile
SMILESCOc1ccc(F)c(C(C)=O)c1C#N
InChIInChI=1S/C10H8FNO2/c1-6(13)10-7(5-12)9(14-2)4-3-8(10)11/h3-4H,1-2H3
InChIKeyXOPKYCUNOZRYOH-UHFFFAOYSA-N
XLogP1.91
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.18
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetyl-6-methoxy-3-(trifluoromethyl)benzonitrile
CID 171031244
1-(6-fluoro-3-methoxy-2-methylphenyl)ethanone
CID 84658392
1-(3-fluoro-6-methoxy-2-methylphenyl)ethanone
CID 84658391
6-fluoro-2-hydroxy-3-methoxybenzonitrile
CID 117276436
CID 158943354
CID 158943354
methyl 3-cyano-2-fluoro-4-methoxybenzoate
CID 134647147
4-acetyl-2-fluoro-6-methoxybenzonitrile
CID 131590815
2-cyano-6-fluoro-3-methoxybenzenesulfonyl chloride
CID 55279109
methyl 2-cyano-6-(difluoromethoxy)-3-methoxybenzoate
CID 134646239
3-(2-acetyl-3-fluorophenoxy)-5-methoxybenzonitrile
CID 103567815
2-acetyl-3-chloro-4-methoxybenzonitrile
CID 171003277
2-acetyl-6-fluoro-3-formylbenzonitrile
CID 171017089

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-fluoro-6-methoxybenzonitrile?
The IUPAC name of 2-acetyl-3-fluoro-6-methoxybenzonitrile (CID 83410546) is 2-acetyl-3-fluoro-6-methoxybenzonitrile.
What is the SMILES notation for 2-acetyl-3-fluoro-6-methoxybenzonitrile?
The canonical SMILES for 2-acetyl-3-fluoro-6-methoxybenzonitrile is COc1ccc(F)c(C(C)=O)c1C#N.
What is the InChIKey of 2-acetyl-3-fluoro-6-methoxybenzonitrile?
The InChIKey is XOPKYCUNOZRYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO2/c1-6(13)10-7(5-12)9(14-2)4-3-8(10)11/h3-4H,1-2H3.
What are the key properties of 2-acetyl-3-fluoro-6-methoxybenzonitrile?
2-acetyl-3-fluoro-6-methoxybenzonitrile has a molecular weight of 193.18 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-fluoro-6-methoxybenzonitrile is sourced from PubChem (CID 83410546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).