2-(2,4-difluorophenyl)-3-(4-fluoro-3-methylphenyl)-3-oxopropanenitrile

C16H10F3NO — CID 64560875

IUPAC2-(2,4-difluorophenyl)-3-(4-fluoro-3-methylphenyl)-3-oxopropanenitrile
SMILESCc1cc(C(=O)C(C#N)c2ccc(F)cc2F)ccc1F
InChIInChI=1S/C16H10F3NO/c1-9-6-10(2-5-14(9)18)16(21)13(8-20)12-4-3-11(17)7-15(12)19/h2-7,13H,1H3
InChIKeyQIVBOZXOPRKEDC-UHFFFAOYSA-N
MW289.26 g/mol
LogP3.90
Rot. Bonds3

About 2-(2,4-difluorophenyl)-3-(4-fluoro-3-methylphenyl)-3-oxopropanenitrile

2-(2,4-difluorophenyl)-3-(4-fluoro-3-methylphenyl)-3-oxopropanenitrile (PubChem CID 64560875) has the molecular formula C16H10F3NO and a molecular weight of 289.26 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-3-(4-fluoro-3-methylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-3-(4-fluoro-3-methylphenyl)-3-oxopropanenitrile
PubChem CID64560875
Molecular FormulaC16H10F3NO
Molecular Weight289.26 g/mol
Exact Mass289.07
IUPAC Name2-(2,4-difluorophenyl)-3-(4-fluoro-3-methylphenyl)-3-oxopropanenitrile
SMILESCc1cc(C(=O)C(C#N)c2ccc(F)cc2F)ccc1F
InChIInChI=1S/C16H10F3NO/c1-9-6-10(2-5-14(9)18)16(21)13(8-20)12-4-3-11(17)7-15(12)19/h2-7,13H,1H3
InChIKeyQIVBOZXOPRKEDC-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-(2,4-difluorophenyl)-3-(4-fluorophenyl)-3-oxopropanenitrile
CID 64560102
2-(2,4-difluorophenyl)-3-(3-methylphenyl)-3-oxopropanenitrile
CID 64559333
2-(2,4-difluorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile
CID 64561068
2-(2,4-difluorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 64561063
3-(3-bromo-5-fluorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64560683
3-(3-bromo-5-chlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 107956540
3-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64559524
2-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3-oxopropanenitrile
CID 102801635
2-(2-chloro-4-fluorophenyl)-3-(3-methylphenyl)-3-oxopropanenitrile
CID 63037593
2-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
CID 43334171
3-(5-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64558760
3-(2,3-dichlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64560290

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-3-(4-fluoro-3-methylphenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(2,4-difluorophenyl)-3-(4-fluoro-3-methylphenyl)-3-oxopropanenitrile (CID 64560875) is 2-(2,4-difluorophenyl)-3-(4-fluoro-3-methylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(2,4-difluorophenyl)-3-(4-fluoro-3-methylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(2,4-difluorophenyl)-3-(4-fluoro-3-methylphenyl)-3-oxopropanenitrile is Cc1cc(C(=O)C(C#N)c2ccc(F)cc2F)ccc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-3-(4-fluoro-3-methylphenyl)-3-oxopropanenitrile?
The InChIKey is QIVBOZXOPRKEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO/c1-9-6-10(2-5-14(9)18)16(21)13(8-20)12-4-3-11(17)7-15(12)19/h2-7,13H,1H3.
What are the key properties of 2-(2,4-difluorophenyl)-3-(4-fluoro-3-methylphenyl)-3-oxopropanenitrile?
2-(2,4-difluorophenyl)-3-(4-fluoro-3-methylphenyl)-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 2-(2,4-difluorophenyl)-3-(4-fluoro-3-methylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 64560875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).