2-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile

C16H11F2NO — CID 61496396

IUPAC2-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
SMILESCc1ccccc1C(=O)C(C#N)c1cc(F)cc(F)c1
InChIInChI=1S/C16H11F2NO/c1-10-4-2-3-5-14(10)16(20)15(9-19)11-6-12(17)8-13(18)7-11/h2-8,15H,1H3
InChIKeyZNFDRVAFCULWAX-UHFFFAOYSA-N
MW271.27 g/mol
LogP3.76
Rot. Bonds3

About 2-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile

2-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile (PubChem CID 61496396) has the molecular formula C16H11F2NO and a molecular weight of 271.27 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
PubChem CID61496396
Molecular FormulaC16H11F2NO
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name2-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
SMILESCc1ccccc1C(=O)C(C#N)c1cc(F)cc(F)c1
InChIInChI=1S/C16H11F2NO/c1-10-4-2-3-5-14(10)16(20)15(9-19)11-6-12(17)8-13(18)7-11/h2-8,15H,1H3
InChIKeyZNFDRVAFCULWAX-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

3-(2-bromo-3-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107982684
3-(2,3-dimethylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43334555
2-(2-chloro-4-fluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 63037247
3-(3-bromo-2-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107955661
3-(2-chloro-4-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 106861376
3-(5-fluoro-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 63048605
2-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 57409743
3-(2-bromo-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 107982674
3-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 65308161
3-(2,3-dimethylphenyl)-3-oxo-2-phenylpropanenitrile
CID 43333825
3-(2,4-dibromophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107955662
2-(3-fluorophenyl)-3-(4-methylthiophen-3-yl)-3-oxopropanenitrile
CID 79802733

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile (CID 61496396) is 2-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile is Cc1ccccc1C(=O)C(C#N)c1cc(F)cc(F)c1.
What is the InChIKey of 2-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile?
The InChIKey is ZNFDRVAFCULWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2NO/c1-10-4-2-3-5-14(10)16(20)15(9-19)11-6-12(17)8-13(18)7-11/h2-8,15H,1H3.
What are the key properties of 2-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile?
2-(3,5-difluorophenyl)-3-(2-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-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 61496396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).