2-acetyl-6-(difluoromethoxy)-4-methylbenzonitrile

C11H9F2NO2 — CID 131277260

IUPAC2-acetyl-6-(difluoromethoxy)-4-methylbenzonitrile
SMILESCC(=O)c1cc(C)cc(OC(F)F)c1C#N
InChIInChI=1S/C11H9F2NO2/c1-6-3-8(7(2)15)9(5-14)10(4-6)16-11(12)13/h3-4,11H,1-2H3
InChIKeyXXVMPNKBIMSXTQ-UHFFFAOYSA-N
MW225.19 g/mol
LogP2.67
Rot. Bonds3

About 2-acetyl-6-(difluoromethoxy)-4-methylbenzonitrile

2-acetyl-6-(difluoromethoxy)-4-methylbenzonitrile (PubChem CID 131277260) has the molecular formula C11H9F2NO2 and a molecular weight of 225.19 g/mol. Its IUPAC name is 2-acetyl-6-(difluoromethoxy)-4-methylbenzonitrile.

Molecular Properties

Compound Name2-acetyl-6-(difluoromethoxy)-4-methylbenzonitrile
PubChem CID131277260
Molecular FormulaC11H9F2NO2
Molecular Weight225.19 g/mol
Exact Mass225.06
IUPAC Name2-acetyl-6-(difluoromethoxy)-4-methylbenzonitrile
SMILESCC(=O)c1cc(C)cc(OC(F)F)c1C#N
InChIInChI=1S/C11H9F2NO2/c1-6-3-8(7(2)15)9(5-14)10(4-6)16-11(12)13/h3-4,11H,1-2H3
InChIKeyXXVMPNKBIMSXTQ-UHFFFAOYSA-N
XLogP2.67
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(difluoromethoxy)-6-(iodomethylidene-λ3-iodanyl)-4-methylbenzonitrile
CID 162595610
2-cyano-3-(difluoromethoxy)-5-iodobenzoic acid
CID 119008884
5-amino-2-cyano-3-(difluoromethoxy)benzoic acid
CID 171022612
methyl 2-cyano-3-(difluoromethoxy)-5-(difluoromethyl)benzoate
CID 134646545
3-acetyl-6-bromo-2-(difluoromethoxy)benzonitrile
CID 171000692
5-acetyl-2-(difluoromethoxy)-4-ethylbenzonitrile
CID 171030848
1-[2-(difluoromethoxy)-6-iodo-4-methylphenyl]ethanone
CID 131616290
6-acetyl-2-(difluoromethoxy)-3-fluorobenzonitrile
CID 131396248
2-(2-bromopropanoyl)-6-(difluoromethoxy)benzonitrile
CID 170838169
4-acetyl-5-(difluoromethoxy)-2-methylbenzaldehyde
CID 171032064
ethyl 2-[2-cyano-3-(difluoromethoxy)-5-hydroxyphenyl]acetate
CID 134654612
2-acetyl-4-chloro-6-methylbenzonitrile
CID 171004146

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-6-(difluoromethoxy)-4-methylbenzonitrile?
The IUPAC name of 2-acetyl-6-(difluoromethoxy)-4-methylbenzonitrile (CID 131277260) is 2-acetyl-6-(difluoromethoxy)-4-methylbenzonitrile.
What is the SMILES notation for 2-acetyl-6-(difluoromethoxy)-4-methylbenzonitrile?
The canonical SMILES for 2-acetyl-6-(difluoromethoxy)-4-methylbenzonitrile is CC(=O)c1cc(C)cc(OC(F)F)c1C#N.
What is the InChIKey of 2-acetyl-6-(difluoromethoxy)-4-methylbenzonitrile?
The InChIKey is XXVMPNKBIMSXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO2/c1-6-3-8(7(2)15)9(5-14)10(4-6)16-11(12)13/h3-4,11H,1-2H3.
What are the key properties of 2-acetyl-6-(difluoromethoxy)-4-methylbenzonitrile?
2-acetyl-6-(difluoromethoxy)-4-methylbenzonitrile has a molecular weight of 225.19 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-6-(difluoromethoxy)-4-methylbenzonitrile is sourced from PubChem (CID 131277260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).