3-(2,5-dimethylphenyl)-2-(4-fluorophenyl)propanenitrile

C17H16FN — CID 82141326

IUPAC3-(2,5-dimethylphenyl)-2-(4-fluorophenyl)propanenitrile
SMILESCc1ccc(C)c(CC(C#N)c2ccc(F)cc2)c1
InChIInChI=1S/C17H16FN/c1-12-3-4-13(2)15(9-12)10-16(11-19)14-5-7-17(18)8-6-14/h3-9,16H,10H2,1-2H3
InChIKeyAUAASUJFGKCGJZ-UHFFFAOYSA-N
MW253.32 g/mol
LogP4.29
Rot. Bonds3

About 3-(2,5-dimethylphenyl)-2-(4-fluorophenyl)propanenitrile

3-(2,5-dimethylphenyl)-2-(4-fluorophenyl)propanenitrile (PubChem CID 82141326) has the molecular formula C17H16FN and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-2-(4-fluorophenyl)propanenitrile.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-2-(4-fluorophenyl)propanenitrile
PubChem CID82141326
Molecular FormulaC17H16FN
Molecular Weight253.32 g/mol
Exact Mass253.13
IUPAC Name3-(2,5-dimethylphenyl)-2-(4-fluorophenyl)propanenitrile
SMILESCc1ccc(C)c(CC(C#N)c2ccc(F)cc2)c1
InChIInChI=1S/C17H16FN/c1-12-3-4-13(2)15(9-12)10-16(11-19)14-5-7-17(18)8-6-14/h3-9,16H,10H2,1-2H3
InChIKeyAUAASUJFGKCGJZ-UHFFFAOYSA-N
XLogP4.29
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2,5-dimethylphenyl)-2-phenylpropanenitrile
CID 82141321
3-(4-fluorophenyl)-2-(4-propan-2-ylphenyl)propanenitrile
CID 82092276
3-(2,5-dimethylphenyl)-2-naphthalen-1-ylpropanenitrile
CID 82141330
2-(2,4-dichlorophenyl)-3-(2,5-dimethylphenyl)propanenitrile
CID 82141328
5-[1-cyano-2-(2,5-dimethylphenyl)ethyl]furan-2-carboxylic acid
CID 82141341
1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene
CID 113396025
2-[2-chloro-2-(3-fluoro-4-methylphenyl)ethyl]-1,4-dimethylbenzene
CID 55224644
2-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)propanenitrile
CID 82140092
2-(2,5-dimethylphenyl)-1-(4-methylphenyl)ethanol
CID 61481687
4-(2,5-dimethylphenyl)-3-hydroxybutanenitrile
CID 82075422
2-(4-methoxy-3-methylphenyl)-3-(2-methylphenyl)propanenitrile
CID 82091793
2-(2,5-dimethylphenyl)-1-(4-fluoro-3-methylphenyl)ethanol
CID 61482044

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-2-(4-fluorophenyl)propanenitrile?
The IUPAC name of 3-(2,5-dimethylphenyl)-2-(4-fluorophenyl)propanenitrile (CID 82141326) is 3-(2,5-dimethylphenyl)-2-(4-fluorophenyl)propanenitrile.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-2-(4-fluorophenyl)propanenitrile?
The canonical SMILES for 3-(2,5-dimethylphenyl)-2-(4-fluorophenyl)propanenitrile is Cc1ccc(C)c(CC(C#N)c2ccc(F)cc2)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-2-(4-fluorophenyl)propanenitrile?
The InChIKey is AUAASUJFGKCGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN/c1-12-3-4-13(2)15(9-12)10-16(11-19)14-5-7-17(18)8-6-14/h3-9,16H,10H2,1-2H3.
What are the key properties of 3-(2,5-dimethylphenyl)-2-(4-fluorophenyl)propanenitrile?
3-(2,5-dimethylphenyl)-2-(4-fluorophenyl)propanenitrile has a molecular weight of 253.32 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-2-(4-fluorophenyl)propanenitrile is sourced from PubChem (CID 82141326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).