3-(4-bromophenyl)-2-(4-fluorophenyl)propanenitrile

C15H11BrFN — CID 82094837

IUPAC3-(4-bromophenyl)-2-(4-fluorophenyl)propanenitrile
SMILESN#CC(Cc1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C15H11BrFN/c16-14-5-1-11(2-6-14)9-13(10-18)12-3-7-15(17)8-4-12/h1-8,13H,9H2
InChIKeyYPHUPRBNOAFNSE-UHFFFAOYSA-N
MW304.16 g/mol
LogP4.44
Rot. Bonds3

About 3-(4-bromophenyl)-2-(4-fluorophenyl)propanenitrile

3-(4-bromophenyl)-2-(4-fluorophenyl)propanenitrile (PubChem CID 82094837) has the molecular formula C15H11BrFN and a molecular weight of 304.16 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-(4-fluorophenyl)propanenitrile.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-(4-fluorophenyl)propanenitrile
PubChem CID82094837
Molecular FormulaC15H11BrFN
Molecular Weight304.16 g/mol
Exact Mass303.01
IUPAC Name3-(4-bromophenyl)-2-(4-fluorophenyl)propanenitrile
SMILESN#CC(Cc1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C15H11BrFN/c16-14-5-1-11(2-6-14)9-13(10-18)12-3-7-15(17)8-4-12/h1-8,13H,9H2
InChIKeyYPHUPRBNOAFNSE-UHFFFAOYSA-N
XLogP4.44
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-(4-fluorophenyl)propanenitrile?
The IUPAC name of 3-(4-bromophenyl)-2-(4-fluorophenyl)propanenitrile (CID 82094837) is 3-(4-bromophenyl)-2-(4-fluorophenyl)propanenitrile.
What is the SMILES notation for 3-(4-bromophenyl)-2-(4-fluorophenyl)propanenitrile?
The canonical SMILES for 3-(4-bromophenyl)-2-(4-fluorophenyl)propanenitrile is N#CC(Cc1ccc(Br)cc1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2-(4-fluorophenyl)propanenitrile?
The InChIKey is YPHUPRBNOAFNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFN/c16-14-5-1-11(2-6-14)9-13(10-18)12-3-7-15(17)8-4-12/h1-8,13H,9H2.
What are the key properties of 3-(4-bromophenyl)-2-(4-fluorophenyl)propanenitrile?
3-(4-bromophenyl)-2-(4-fluorophenyl)propanenitrile has a molecular weight of 304.16 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-(4-fluorophenyl)propanenitrile is sourced from PubChem (CID 82094837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).