2-(difluoromethoxy)-6-(2-oxopropyl)benzonitrile

C11H9F2NO2 — CID 118808954

IUPAC2-(difluoromethoxy)-6-(2-oxopropyl)benzonitrile
SMILESCC(=O)Cc1cccc(OC(F)F)c1C#N
InChIInChI=1S/C11H9F2NO2/c1-7(15)5-8-3-2-4-10(9(8)6-14)16-11(12)13/h2-4,11H,5H2,1H3
InChIKeyXPPHTCQBEISRQK-UHFFFAOYSA-N
MW225.19 g/mol
LogP2.29
Rot. Bonds4

About 2-(difluoromethoxy)-6-(2-oxopropyl)benzonitrile

2-(difluoromethoxy)-6-(2-oxopropyl)benzonitrile (PubChem CID 118808954) has the molecular formula C11H9F2NO2 and a molecular weight of 225.19 g/mol. Its IUPAC name is 2-(difluoromethoxy)-6-(2-oxopropyl)benzonitrile.

Molecular Properties

Compound Name2-(difluoromethoxy)-6-(2-oxopropyl)benzonitrile
PubChem CID118808954
Molecular FormulaC11H9F2NO2
Molecular Weight225.19 g/mol
Exact Mass225.06
IUPAC Name2-(difluoromethoxy)-6-(2-oxopropyl)benzonitrile
SMILESCC(=O)Cc1cccc(OC(F)F)c1C#N
InChIInChI=1S/C11H9F2NO2/c1-7(15)5-8-3-2-4-10(9(8)6-14)16-11(12)13/h2-4,11H,5H2,1H3
InChIKeyXPPHTCQBEISRQK-UHFFFAOYSA-N
XLogP2.29
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(difluoromethoxy)-6-(2-oxopropyl)phenyl]acetic acid
CID 118826177
1-[2-(difluoromethoxy)-6-methylphenyl]propan-2-one
CID 118835704
2-(2-bromopropanoyl)-6-(difluoromethoxy)benzonitrile
CID 170838169
1-[2-(difluoromethoxy)-6-sulfanylphenyl]propan-2-one
CID 118830051
2-(difluoromethoxy)-6-fluorobenzonitrile
CID 23448361
1-[2-(difluoromethoxy)-3-hydroxyphenyl]propan-2-one
CID 118852546
1-[2-(difluoromethoxy)-5-fluorophenyl]propan-2-one
CID 118813115
1-[2-(difluoromethoxy)-6-iodophenyl]propan-2-one
CID 118818764
methyl 2-[3-[2-cyano-3-(difluoromethoxy)phenoxy]-2-pyridinyl]acetate
CID 178170316
(2-cyano-3-ethylphenyl) propanoate
CID 175508930
1-[2-cyano-3-(difluoromethoxy)phenyl]sulfonyl-1-methylurea
CID 174698629
2-(difluoromethoxy)-6-[methyl(sulfanyl)amino]benzonitrile
CID 151235393

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-6-(2-oxopropyl)benzonitrile?
The IUPAC name of 2-(difluoromethoxy)-6-(2-oxopropyl)benzonitrile (CID 118808954) is 2-(difluoromethoxy)-6-(2-oxopropyl)benzonitrile.
What is the SMILES notation for 2-(difluoromethoxy)-6-(2-oxopropyl)benzonitrile?
The canonical SMILES for 2-(difluoromethoxy)-6-(2-oxopropyl)benzonitrile is CC(=O)Cc1cccc(OC(F)F)c1C#N.
What is the InChIKey of 2-(difluoromethoxy)-6-(2-oxopropyl)benzonitrile?
The InChIKey is XPPHTCQBEISRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO2/c1-7(15)5-8-3-2-4-10(9(8)6-14)16-11(12)13/h2-4,11H,5H2,1H3.
What are the key properties of 2-(difluoromethoxy)-6-(2-oxopropyl)benzonitrile?
2-(difluoromethoxy)-6-(2-oxopropyl)benzonitrile has a molecular weight of 225.19 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-6-(2-oxopropyl)benzonitrile is sourced from PubChem (CID 118808954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).