2-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]benzonitrile

C15H9BrFNO2 — CID 118184590

IUPAC2-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]benzonitrile
SMILESN#Cc1cc(OCC(=O)c2ccc(F)cc2)ccc1Br
InChIInChI=1S/C15H9BrFNO2/c16-14-6-5-13(7-11(14)8-18)20-9-15(19)10-1-3-12(17)4-2-10/h1-7H,9H2
InChIKeyFCOAQSLXGYHNLV-UHFFFAOYSA-N
MW334.14 g/mol
LogP3.72
Rot. Bonds4

About 2-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]benzonitrile

2-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]benzonitrile (PubChem CID 118184590) has the molecular formula C15H9BrFNO2 and a molecular weight of 334.14 g/mol. Its IUPAC name is 2-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name2-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]benzonitrile
PubChem CID118184590
Molecular FormulaC15H9BrFNO2
Molecular Weight334.14 g/mol
Exact Mass332.98
IUPAC Name2-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]benzonitrile
SMILESN#Cc1cc(OCC(=O)c2ccc(F)cc2)ccc1Br
InChIInChI=1S/C15H9BrFNO2/c16-14-6-5-13(7-11(14)8-18)20-9-15(19)10-1-3-12(17)4-2-10/h1-7H,9H2
InChIKeyFCOAQSLXGYHNLV-UHFFFAOYSA-N
XLogP3.72
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]benzonitrile?
The IUPAC name of 2-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]benzonitrile (CID 118184590) is 2-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 2-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]benzonitrile?
The canonical SMILES for 2-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]benzonitrile is N#Cc1cc(OCC(=O)c2ccc(F)cc2)ccc1Br.
What is the InChIKey of 2-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]benzonitrile?
The InChIKey is FCOAQSLXGYHNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrFNO2/c16-14-6-5-13(7-11(14)8-18)20-9-15(19)10-1-3-12(17)4-2-10/h1-7H,9H2.
What are the key properties of 2-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]benzonitrile?
2-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]benzonitrile has a molecular weight of 334.14 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 118184590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).