3-(5-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile

C16H11BrFNO2 — CID 61262742

IUPAC3-(5-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1cccc(C(C#N)C(=O)c2cc(Br)ccc2F)c1
InChIInChI=1S/C16H11BrFNO2/c1-21-12-4-2-3-10(7-12)14(9-19)16(20)13-8-11(17)5-6-15(13)18/h2-8,14H,1H3
InChIKeySSEHUNQKTSSGLS-UHFFFAOYSA-N
MW348.17 g/mol
LogP4.09
Rot. Bonds4

About 3-(5-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile

3-(5-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile (PubChem CID 61262742) has the molecular formula C16H11BrFNO2 and a molecular weight of 348.17 g/mol. Its IUPAC name is 3-(5-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(5-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
PubChem CID61262742
Molecular FormulaC16H11BrFNO2
Molecular Weight348.17 g/mol
Exact Mass347.00
IUPAC Name3-(5-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1cccc(C(C#N)C(=O)c2cc(Br)ccc2F)c1
InChIInChI=1S/C16H11BrFNO2/c1-21-12-4-2-3-10(7-12)14(9-19)16(20)13-8-11(17)5-6-15(13)18/h2-8,14H,1H3
InChIKeySSEHUNQKTSSGLS-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-(3-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 107955248
3-(2,3-dimethylphenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 61264032
3-(2-fluoro-4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 102883259
3-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 65308161
(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 6928256
3-(3-bromothiophen-2-yl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 55240688
(2R)-4,4,4-trifluoro-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 86318932
2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
CID 43156780
2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile
CID 61262930
2-(3-methoxyphenyl)-4,4-dimethyl-3-oxopentanenitrile
CID 61262926
2-(3-bromophenyl)-3-(2,5-dichlorophenyl)-3-oxopropanenitrile
CID 43560765
3-(5-chloro-2-methoxyphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43157101

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(5-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile (CID 61262742) is 3-(5-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(5-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(5-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile is COc1cccc(C(C#N)C(=O)c2cc(Br)ccc2F)c1.
What is the InChIKey of 3-(5-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile?
The InChIKey is SSEHUNQKTSSGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFNO2/c1-21-12-4-2-3-10(7-12)14(9-19)16(20)13-8-11(17)5-6-15(13)18/h2-8,14H,1H3.
What are the key properties of 3-(5-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile?
3-(5-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-(5-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 61262742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).