2-[2-(difluoromethoxy)-6-propanoylphenyl]acetonitrile

C12H11F2NO2 — CID 118842906

IUPAC2-[2-(difluoromethoxy)-6-propanoylphenyl]acetonitrile
SMILESCCC(=O)c1cccc(OC(F)F)c1CC#N
InChIInChI=1S/C12H11F2NO2/c1-2-10(16)8-4-3-5-11(17-12(13)14)9(8)6-7-15/h3-5,12H,2,6H2,1H3
InChIKeyVGKCNVFRNIGYQD-UHFFFAOYSA-N
MW239.22 g/mol
LogP2.95
Rot. Bonds5

About 2-[2-(difluoromethoxy)-6-propanoylphenyl]acetonitrile

2-[2-(difluoromethoxy)-6-propanoylphenyl]acetonitrile (PubChem CID 118842906) has the molecular formula C12H11F2NO2 and a molecular weight of 239.22 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)-6-propanoylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(difluoromethoxy)-6-propanoylphenyl]acetonitrile
PubChem CID118842906
Molecular FormulaC12H11F2NO2
Molecular Weight239.22 g/mol
Exact Mass239.08
IUPAC Name2-[2-(difluoromethoxy)-6-propanoylphenyl]acetonitrile
SMILESCCC(=O)c1cccc(OC(F)F)c1CC#N
InChIInChI=1S/C12H11F2NO2/c1-2-10(16)8-4-3-5-11(17-12(13)14)9(8)6-7-15/h3-5,12H,2,6H2,1H3
InChIKeyVGKCNVFRNIGYQD-UHFFFAOYSA-N
XLogP2.95
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(2-cyanoethyl)-3-(difluoromethoxy)benzoate
CID 134649360
ethyl 2-(difluoromethoxy)-6-propanoylbenzoate
CID 134643032
2-(2-bromopropanoyl)-6-(difluoromethoxy)benzonitrile
CID 170838169
2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]acetonitrile
CID 170838179
ethyl 3-(difluoromethoxy)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134641337
3-[2-(difluoromethoxy)-6-ethoxyphenyl]propanenitrile
CID 118808962
2-[2-(difluoromethoxy)benzoyl]propanedinitrile
CID 112732107
1-[2-(difluoromethoxy)-4-sulfanylphenyl]propan-1-one
CID 118841301
ethyl 2-(3-chloro-2-oxopropyl)-3-(difluoromethoxy)benzoate
CID 134643009
2-(difluoromethoxy)-N-ethylbenzamide
CID 60644731
dichloroplatinum;2-[2-(difluoromethoxy)phenyl]acetonitrile
CID 159199429
1-[2-(2,2-difluoroethoxy)phenyl]propan-1-one
CID 60921638

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)-6-propanoylphenyl]acetonitrile?
The IUPAC name of 2-[2-(difluoromethoxy)-6-propanoylphenyl]acetonitrile (CID 118842906) is 2-[2-(difluoromethoxy)-6-propanoylphenyl]acetonitrile.
What is the SMILES notation for 2-[2-(difluoromethoxy)-6-propanoylphenyl]acetonitrile?
The canonical SMILES for 2-[2-(difluoromethoxy)-6-propanoylphenyl]acetonitrile is CCC(=O)c1cccc(OC(F)F)c1CC#N.
What is the InChIKey of 2-[2-(difluoromethoxy)-6-propanoylphenyl]acetonitrile?
The InChIKey is VGKCNVFRNIGYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO2/c1-2-10(16)8-4-3-5-11(17-12(13)14)9(8)6-7-15/h3-5,12H,2,6H2,1H3.
What are the key properties of 2-[2-(difluoromethoxy)-6-propanoylphenyl]acetonitrile?
2-[2-(difluoromethoxy)-6-propanoylphenyl]acetonitrile has a molecular weight of 239.22 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethoxy)-6-propanoylphenyl]acetonitrile is sourced from PubChem (CID 118842906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).