6-acetyl-2-(difluoromethoxy)-3-fluorobenzonitrile

C10H6F3NO2 — CID 131396248

IUPAC6-acetyl-2-(difluoromethoxy)-3-fluorobenzonitrile
SMILESCC(=O)c1ccc(F)c(OC(F)F)c1C#N
InChIInChI=1S/C10H6F3NO2/c1-5(15)6-2-3-8(11)9(7(6)4-14)16-10(12)13/h2-3,10H,1H3
InChIKeyPQZNFCUWNRJYMR-UHFFFAOYSA-N
MW229.16 g/mol
LogP2.50
Rot. Bonds3

About 6-acetyl-2-(difluoromethoxy)-3-fluorobenzonitrile

6-acetyl-2-(difluoromethoxy)-3-fluorobenzonitrile (PubChem CID 131396248) has the molecular formula C10H6F3NO2 and a molecular weight of 229.16 g/mol. Its IUPAC name is 6-acetyl-2-(difluoromethoxy)-3-fluorobenzonitrile.

Molecular Properties

Compound Name6-acetyl-2-(difluoromethoxy)-3-fluorobenzonitrile
PubChem CID131396248
Molecular FormulaC10H6F3NO2
Molecular Weight229.16 g/mol
Exact Mass229.04
IUPAC Name6-acetyl-2-(difluoromethoxy)-3-fluorobenzonitrile
SMILESCC(=O)c1ccc(F)c(OC(F)F)c1C#N
InChIInChI=1S/C10H6F3NO2/c1-5(15)6-2-3-8(11)9(7(6)4-14)16-10(12)13/h2-3,10H,1H3
InChIKeyPQZNFCUWNRJYMR-UHFFFAOYSA-N
XLogP2.50
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(difluoromethoxy)-4-fluoro-2-methylphenyl]ethanone
CID 131615132
3-acetyl-6-bromo-2-(difluoromethoxy)benzonitrile
CID 171000692
6-acetyl-3-fluoro-2-iodobenzonitrile
CID 171021340
1-[2-(difluoromethoxy)-3-fluoro-4-methylphenyl]ethanone
CID 131616132
2-(difluoromethoxy)-3-fluoro-6-formylbenzonitrile
CID 131291335
6-acetyl-3-fluoro-2-formylbenzonitrile
CID 171015997
3-(difluoromethoxy)-4-fluoro-2-methylbenzoic acid
CID 131290834
methyl 2-cyano-4-fluoro-3-methoxybenzoate
CID 134649611
6-acetyl-3-fluoro-2-nitrobenzonitrile
CID 131283565
methyl 3-cyano-2-(difluoromethoxy)-4-methylbenzoate
CID 134646354
3-(difluoromethoxy)-2,4-difluorobenzoic acid
CID 24721065
2-acetyl-6-(difluoromethoxy)-4-methylbenzonitrile
CID 131277260

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-(difluoromethoxy)-3-fluorobenzonitrile?
The IUPAC name of 6-acetyl-2-(difluoromethoxy)-3-fluorobenzonitrile (CID 131396248) is 6-acetyl-2-(difluoromethoxy)-3-fluorobenzonitrile.
What is the SMILES notation for 6-acetyl-2-(difluoromethoxy)-3-fluorobenzonitrile?
The canonical SMILES for 6-acetyl-2-(difluoromethoxy)-3-fluorobenzonitrile is CC(=O)c1ccc(F)c(OC(F)F)c1C#N.
What is the InChIKey of 6-acetyl-2-(difluoromethoxy)-3-fluorobenzonitrile?
The InChIKey is PQZNFCUWNRJYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO2/c1-5(15)6-2-3-8(11)9(7(6)4-14)16-10(12)13/h2-3,10H,1H3.
What are the key properties of 6-acetyl-2-(difluoromethoxy)-3-fluorobenzonitrile?
6-acetyl-2-(difluoromethoxy)-3-fluorobenzonitrile has a molecular weight of 229.16 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-(difluoromethoxy)-3-fluorobenzonitrile is sourced from PubChem (CID 131396248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).