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

C16H11F2NO — CID 64559333

IUPAC2-(2,4-difluorophenyl)-3-(3-methylphenyl)-3-oxopropanenitrile
SMILESCc1cccc(C(=O)C(C#N)c2ccc(F)cc2F)c1
InChIInChI=1S/C16H11F2NO/c1-10-3-2-4-11(7-10)16(20)14(9-19)13-6-5-12(17)8-15(13)18/h2-8,14H,1H3
InChIKeyCMIFWUXFVHSDAT-UHFFFAOYSA-N
MW271.27 g/mol
LogP3.76
Rot. Bonds3

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

2-(2,4-difluorophenyl)-3-(3-methylphenyl)-3-oxopropanenitrile (PubChem CID 64559333) has the molecular formula C16H11F2NO and a molecular weight of 271.27 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-3-(3-methylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-3-(3-methylphenyl)-3-oxopropanenitrile
PubChem CID64559333
Molecular FormulaC16H11F2NO
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name2-(2,4-difluorophenyl)-3-(3-methylphenyl)-3-oxopropanenitrile
SMILESCc1cccc(C(=O)C(C#N)c2ccc(F)cc2F)c1
InChIInChI=1S/C16H11F2NO/c1-10-3-2-4-11(7-10)16(20)14(9-19)13-6-5-12(17)8-15(13)18/h2-8,14H,1H3
InChIKeyCMIFWUXFVHSDAT-UHFFFAOYSA-N
XLogP3.76
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-chloro-4-fluorophenyl)-3-(3-methylphenyl)-3-oxopropanenitrile
CID 63037593
2-(2,4-difluorophenyl)-3-(4-fluoro-3-methylphenyl)-3-oxopropanenitrile
CID 64560875
2-(2,4-difluorophenyl)-3-(4-fluorophenyl)-3-oxopropanenitrile
CID 64560102
2-(2,4-difluorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile
CID 64561068
3-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64559524
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-(2,3-dichlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64560290
2-(2-chloro-4-fluorophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile
CID 63036194
3-(3-bromo-5-chlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 107956540
3-(5-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64558760
2-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3-oxopropanenitrile
CID 102801635

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-3-(3-methylphenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(2,4-difluorophenyl)-3-(3-methylphenyl)-3-oxopropanenitrile (CID 64559333) is 2-(2,4-difluorophenyl)-3-(3-methylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(2,4-difluorophenyl)-3-(3-methylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(2,4-difluorophenyl)-3-(3-methylphenyl)-3-oxopropanenitrile is Cc1cccc(C(=O)C(C#N)c2ccc(F)cc2F)c1.
What is the InChIKey of 2-(2,4-difluorophenyl)-3-(3-methylphenyl)-3-oxopropanenitrile?
The InChIKey is CMIFWUXFVHSDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2NO/c1-10-3-2-4-11(7-10)16(20)14(9-19)13-6-5-12(17)8-15(13)18/h2-8,14H,1H3.
What are the key properties of 2-(2,4-difluorophenyl)-3-(3-methylphenyl)-3-oxopropanenitrile?
2-(2,4-difluorophenyl)-3-(3-methylphenyl)-3-oxopropanenitrile has a molecular weight of 271.27 g/mol, XLogP of 3.76, 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-(3-methylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 64559333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).