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

C15H11BrFN — CID 82094841

IUPAC2-(4-bromophenyl)-3-(4-fluorophenyl)propanenitrile
SMILESN#CC(Cc1ccc(F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C15H11BrFN/c16-14-5-3-12(4-6-14)13(10-18)9-11-1-7-15(17)8-2-11/h1-8,13H,9H2
InChIKeyFVPQDVKGFTZSJK-UHFFFAOYSA-N
MW304.16 g/mol
LogP4.44
Rot. Bonds3

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

2-(4-bromophenyl)-3-(4-fluorophenyl)propanenitrile (PubChem CID 82094841) has the molecular formula C15H11BrFN and a molecular weight of 304.16 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(4-fluorophenyl)propanenitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-(4-fluorophenyl)propanenitrile
PubChem CID82094841
Molecular FormulaC15H11BrFN
Molecular Weight304.16 g/mol
Exact Mass303.01
IUPAC Name2-(4-bromophenyl)-3-(4-fluorophenyl)propanenitrile
SMILESN#CC(Cc1ccc(F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C15H11BrFN/c16-14-5-3-12(4-6-14)13(10-18)9-11-1-7-15(17)8-2-11/h1-8,13H,9H2
InChIKeyFVPQDVKGFTZSJK-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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Related Compounds

4-Bromobiphenyl
CID 7101
4,4'-Dibromobiphenyl
CID 7110
Benzeneacetonitrile, 4-bromo-
CID 27914
1-Bromo-4-cyclohexylbenzene
CID 90718
4-Bromo-4'-fluoro-1,1'-biphenyl
CID 96882
4-Bromo-2-fluorobenzonitrile
CID 736029
1-Benzyl-4-bromobenzene
CID 236000
Benzene, 1-bromo-3-(2-cyano-2-phenylethenyl)
CID 5375736
Benzene, 1-bromo-4-(2-cyano-2-phenylethenyl)
CID 5375743
2-(2-Bromo-4-fluorophenyl)acetonitrile
CID 826392
4-Bromo-2,3',4',5'-tetrafluoro-1,1'-biphenyl
CID 15389836
4-Bromo-2-fluoro-1,1'-biphenyl
CID 521063

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-(4-fluorophenyl)propanenitrile?
The IUPAC name of 2-(4-bromophenyl)-3-(4-fluorophenyl)propanenitrile (CID 82094841) is 2-(4-bromophenyl)-3-(4-fluorophenyl)propanenitrile.
What is the SMILES notation for 2-(4-bromophenyl)-3-(4-fluorophenyl)propanenitrile?
The canonical SMILES for 2-(4-bromophenyl)-3-(4-fluorophenyl)propanenitrile is N#CC(Cc1ccc(F)cc1)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-3-(4-fluorophenyl)propanenitrile?
The InChIKey is FVPQDVKGFTZSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFN/c16-14-5-3-12(4-6-14)13(10-18)9-11-1-7-15(17)8-2-11/h1-8,13H,9H2.
What are the key properties of 2-(4-bromophenyl)-3-(4-fluorophenyl)propanenitrile?
2-(4-bromophenyl)-3-(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 2-(4-bromophenyl)-3-(4-fluorophenyl)propanenitrile is sourced from PubChem (CID 82094841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).