3-(3-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile

C16H11BrFNO2 — CID 107955248

IUPAC3-(3-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1cccc(C(C#N)C(=O)c2cccc(Br)c2F)c1
InChIInChI=1S/C16H11BrFNO2/c1-21-11-5-2-4-10(8-11)13(9-19)16(20)12-6-3-7-14(17)15(12)18/h2-8,13H,1H3
InChIKeyVYZHRKAANXEGGE-UHFFFAOYSA-N
MW348.17 g/mol
LogP4.09
Rot. Bonds4

About 3-(3-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile

3-(3-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile (PubChem CID 107955248) has the molecular formula C16H11BrFNO2 and a molecular weight of 348.17 g/mol. Its IUPAC name is 3-(3-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
PubChem CID107955248
Molecular FormulaC16H11BrFNO2
Molecular Weight348.17 g/mol
Exact Mass347.00
IUPAC Name3-(3-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1cccc(C(C#N)C(=O)c2cccc(Br)c2F)c1
InChIInChI=1S/C16H11BrFNO2/c1-21-11-5-2-4-10(8-11)13(9-19)16(20)12-6-3-7-14(17)15(12)18/h2-8,13H,1H3
InChIKeyVYZHRKAANXEGGE-UHFFFAOYSA-N
XLogP4.09
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 61262742
3-(3-bromo-2-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107955661
3-(2,3-dimethylphenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 61264032
3-(3-bromothiophen-2-yl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 55240688
(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 6928256
3-(2-fluoro-4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 102883259
(2R)-4,4,4-trifluoro-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 86318932
2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile
CID 61262930
2-(3-methoxyphenyl)-4,4-dimethyl-3-oxopentanenitrile
CID 61262926
2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
CID 43156780
3-(2-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 43156782
3-(2,5-dimethoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 60975493

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(3-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile (CID 107955248) is 3-(3-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile is COc1cccc(C(C#N)C(=O)c2cccc(Br)c2F)c1.
What is the InChIKey of 3-(3-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile?
The InChIKey is VYZHRKAANXEGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFNO2/c1-21-11-5-2-4-10(8-11)13(9-19)16(20)12-6-3-7-14(17)15(12)18/h2-8,13H,1H3.
What are the key properties of 3-(3-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile?
3-(3-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile has a molecular weight of 348.17 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 107955248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).