3-(2-bromo-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile

C16H11BrFNO — CID 107982674

IUPAC3-(2-bromo-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
SMILESCc1cccc(C(=O)C(C#N)c2ccc(F)cc2)c1Br
InChIInChI=1S/C16H11BrFNO/c1-10-3-2-4-13(15(10)17)16(20)14(9-19)11-5-7-12(18)8-6-11/h2-8,14H,1H3
InChIKeyYZFXRFRGTJDIBI-UHFFFAOYSA-N
MW332.17 g/mol
LogP4.39
Rot. Bonds3

About 3-(2-bromo-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile

3-(2-bromo-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile (PubChem CID 107982674) has the molecular formula C16H11BrFNO and a molecular weight of 332.17 g/mol. Its IUPAC name is 3-(2-bromo-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2-bromo-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
PubChem CID107982674
Molecular FormulaC16H11BrFNO
Molecular Weight332.17 g/mol
Exact Mass331.00
IUPAC Name3-(2-bromo-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
SMILESCc1cccc(C(=O)C(C#N)c2ccc(F)cc2)c1Br
InChIInChI=1S/C16H11BrFNO/c1-10-3-2-4-13(15(10)17)16(20)14(9-19)11-5-7-12(18)8-6-11/h2-8,14H,1H3
InChIKeyYZFXRFRGTJDIBI-UHFFFAOYSA-N
XLogP4.39
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 54.39
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-bromo-3-methylphenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile
CID 107982685
2-(4-bromophenyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile
CID 43334122
3-(2-fluorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334238
2-(4-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79215749
3-(2-chlorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334244
2-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 61496396
3-(2,3-dimethylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43334555
3-(2,3-dimethylphenyl)-3-oxo-2-phenylpropanenitrile
CID 43333825
3-(2,5-dimethylfuran-3-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334213
2-bromo-N-[1-(4-fluorophenyl)ethyl]-N,3-dimethylbenzamide
CID 107982449
2-(4-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile
CID 107096946

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(2-bromo-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile (CID 107982674) is 3-(2-bromo-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2-bromo-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2-bromo-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile is Cc1cccc(C(=O)C(C#N)c2ccc(F)cc2)c1Br.
What is the InChIKey of 3-(2-bromo-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile?
The InChIKey is YZFXRFRGTJDIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFNO/c1-10-3-2-4-13(15(10)17)16(20)14(9-19)11-5-7-12(18)8-6-11/h2-8,14H,1H3.
What are the key properties of 3-(2-bromo-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile?
3-(2-bromo-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile has a molecular weight of 332.17 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 107982674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).