3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)propanenitrile

C17H16FNO2 — CID 82140609

IUPAC3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)propanenitrile
SMILESCOc1ccc(CC(C#N)c2ccccc2F)cc1OC
InChIInChI=1S/C17H16FNO2/c1-20-16-8-7-12(10-17(16)21-2)9-13(11-19)14-5-3-4-6-15(14)18/h3-8,10,13H,9H2,1-2H3
InChIKeyVAXVXKZTTZRIBY-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.69
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)propanenitrile

3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)propanenitrile (PubChem CID 82140609) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)propanenitrile.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)propanenitrile
PubChem CID82140609
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Name3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)propanenitrile
SMILESCOc1ccc(CC(C#N)c2ccccc2F)cc1OC
InChIInChI=1S/C17H16FNO2/c1-20-16-8-7-12(10-17(16)21-2)9-13(11-19)14-5-3-4-6-15(14)18/h3-8,10,13H,9H2,1-2H3
InChIKeyVAXVXKZTTZRIBY-UHFFFAOYSA-N
XLogP3.69
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dichlorophenyl)-2-(2-fluorophenyl)propanenitrile
CID 82140040
3-(4-tert-butylphenyl)-2-(2-fluorophenyl)propanenitrile
CID 82140123
3-(3-ethyl-4-methoxyphenyl)-2-(2-methylphenyl)propanenitrile
CID 82141674
3-[2-cyano-2-(2-fluorophenyl)ethyl]benzonitrile
CID 82140928
4-bromo-2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1-fluorobenzene
CID 63544125
3-[3-(dimethylamino)phenyl]-2-(2-methoxyphenyl)propanenitrile
CID 82141211
2-(2-methoxyphenyl)-3-pyridin-4-ylpropanenitrile
CID 82084081
2-(3-fluoro-4-methoxyphenyl)-3-(4-methylphenyl)propanenitrile
CID 82092833
3-(3,4-dimethoxyphenyl)-2-phenylmethoxypropanenitrile
CID 42627879
3-(3-chloro-4-methoxyphenyl)-2-phenylpropanenitrile
CID 82141770
4-[2-cyano-2-(2-methoxyphenyl)ethyl]benzoic acid
CID 82139690
2-(2-fluorophenyl)-4-(2,4,5-trimethylphenoxy)butanenitrile
CID 82137279

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)propanenitrile?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)propanenitrile (CID 82140609) is 3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)propanenitrile.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)propanenitrile?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)propanenitrile is COc1ccc(CC(C#N)c2ccccc2F)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)propanenitrile?
The InChIKey is VAXVXKZTTZRIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2/c1-20-16-8-7-12(10-17(16)21-2)9-13(11-19)14-5-3-4-6-15(14)18/h3-8,10,13H,9H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)propanenitrile?
3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)propanenitrile has a molecular weight of 285.32 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)propanenitrile is sourced from PubChem (CID 82140609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).