2-acetyl-6-fluoro-4-methoxybenzonitrile

C10H8FNO2 — CID 131604971

IUPAC2-acetyl-6-fluoro-4-methoxybenzonitrile
SMILESCOc1cc(F)c(C#N)c(C(C)=O)c1
InChIInChI=1S/C10H8FNO2/c1-6(13)8-3-7(14-2)4-10(11)9(8)5-12/h3-4H,1-2H3
InChIKeyMQFJUMBABJZNBI-UHFFFAOYSA-N
MW193.18 g/mol
LogP1.91
Rot. Bonds2

About 2-acetyl-6-fluoro-4-methoxybenzonitrile

2-acetyl-6-fluoro-4-methoxybenzonitrile (PubChem CID 131604971) has the molecular formula C10H8FNO2 and a molecular weight of 193.18 g/mol. Its IUPAC name is 2-acetyl-6-fluoro-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-acetyl-6-fluoro-4-methoxybenzonitrile
PubChem CID131604971
Molecular FormulaC10H8FNO2
Molecular Weight193.18 g/mol
Exact Mass193.05
IUPAC Name2-acetyl-6-fluoro-4-methoxybenzonitrile
SMILESCOc1cc(F)c(C#N)c(C(C)=O)c1
InChIInChI=1S/C10H8FNO2/c1-6(13)8-3-7(14-2)4-10(11)9(8)5-12/h3-4H,1-2H3
InChIKeyMQFJUMBABJZNBI-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-4-amino-6-fluorobenzonitrile
CID 171011168
2-acetyl-6-fluoro-4-iodobenzonitrile
CID 131536374
4-acetyl-2-fluoro-6-methoxybenzonitrile
CID 131590815
(4-cyano-3,5-difluorophenyl) 2-fluoro-4-methoxybenzoate;methanamine
CID 90899998
3-(aminomethyl)-2-cyano-5-methoxybenzoic acid
CID 134651896
3-(chloromethyl)-2-cyano-5-methoxybenzoic acid
CID 131524622
methyl 3-bromo-2-cyano-5-methoxybenzoate
CID 131390372
2-cyano-5-methoxy-3-(trifluoromethyl)benzamide
CID 171031275
4-acetyl-2-methoxy-6-methylpyridine-3-carbonitrile
CID 121309475
2-acetyl-6-(difluoromethyl)-4-ethoxybenzonitrile
CID 171030907
1-(2-fluoro-4-methoxy-6-methylphenyl)ethanone
CID 171014376
2-acetyl-4-fluoro-6-formylbenzonitrile
CID 171031151

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-6-fluoro-4-methoxybenzonitrile?
The IUPAC name of 2-acetyl-6-fluoro-4-methoxybenzonitrile (CID 131604971) is 2-acetyl-6-fluoro-4-methoxybenzonitrile.
What is the SMILES notation for 2-acetyl-6-fluoro-4-methoxybenzonitrile?
The canonical SMILES for 2-acetyl-6-fluoro-4-methoxybenzonitrile is COc1cc(F)c(C#N)c(C(C)=O)c1.
What is the InChIKey of 2-acetyl-6-fluoro-4-methoxybenzonitrile?
The InChIKey is MQFJUMBABJZNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO2/c1-6(13)8-3-7(14-2)4-10(11)9(8)5-12/h3-4H,1-2H3.
What are the key properties of 2-acetyl-6-fluoro-4-methoxybenzonitrile?
2-acetyl-6-fluoro-4-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-6-fluoro-4-methoxybenzonitrile is sourced from PubChem (CID 131604971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).