3-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile

C16H10F3NO — CID 82798200

IUPAC3-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
SMILESCc1ccc(F)c(C(=O)C(C#N)c2ccc(F)cc2)c1F
InChIInChI=1S/C16H10F3NO/c1-9-2-7-13(18)14(15(9)19)16(21)12(8-20)10-3-5-11(17)6-4-10/h2-7,12H,1H3
InChIKeyXBWYCWVOAWQYJS-UHFFFAOYSA-N
MW289.26 g/mol
LogP3.90
Rot. Bonds3

About 3-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile

3-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile (PubChem CID 82798200) has the molecular formula C16H10F3NO and a molecular weight of 289.26 g/mol. Its IUPAC name is 3-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
PubChem CID82798200
Molecular FormulaC16H10F3NO
Molecular Weight289.26 g/mol
Exact Mass289.07
IUPAC Name3-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
SMILESCc1ccc(F)c(C(=O)C(C#N)c2ccc(F)cc2)c1F
InChIInChI=1S/C16H10F3NO/c1-9-2-7-13(18)14(15(9)19)16(21)12(8-20)10-3-5-11(17)6-4-10/h2-7,12H,1H3
InChIKeyXBWYCWVOAWQYJS-UHFFFAOYSA-N
XLogP3.90
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromophenyl)-3-(2,6-difluorophenyl)-3-oxopropanenitrile
CID 43334116
3-(4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 65239105
3-(2-fluorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334238
3-(2-bromo-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 107982674
2-(4-fluorophenyl)-3-oxo-3-phenylpropanenitrile
CID 43334212
2-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
CID 43334171
3-(3-chloro-4-methylthiophen-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 103402018
2-(3,4-dimethylphenyl)-3-(2-fluoro-5-methylphenyl)-3-oxopropanenitrile
CID 62902249
3-(2,5-dimethylfuran-3-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334213
1-(2,6-difluoro-3-methylphenyl)-2-ethylbutan-1-one
CID 115785536
2-(4-fluorophenyl)-5-methyl-3-oxohexanenitrile
CID 43156932
3-(5-fluoro-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525361

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile (CID 82798200) is 3-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile is Cc1ccc(F)c(C(=O)C(C#N)c2ccc(F)cc2)c1F.
What is the InChIKey of 3-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile?
The InChIKey is XBWYCWVOAWQYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO/c1-9-2-7-13(18)14(15(9)19)16(21)12(8-20)10-3-5-11(17)6-4-10/h2-7,12H,1H3.
What are the key properties of 3-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile?
3-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile has a molecular weight of 289.26 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 82798200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).