3-bromo-5-(3,4-difluorophenyl)-4-hydroxybenzonitrile

C13H6BrF2NO — CID 167328958

IUPAC3-bromo-5-(3,4-difluorophenyl)-4-hydroxybenzonitrile
SMILESN#Cc1cc(Br)c(O)c(-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C13H6BrF2NO/c14-10-4-7(6-17)3-9(13(10)18)8-1-2-11(15)12(16)5-8/h1-5,18H
InChIKeyCMPYRPALPGJPTK-UHFFFAOYSA-N
MW310.10 g/mol
LogP3.97
Rot. Bonds1

About 3-bromo-5-(3,4-difluorophenyl)-4-hydroxybenzonitrile

3-bromo-5-(3,4-difluorophenyl)-4-hydroxybenzonitrile (PubChem CID 167328958) has the molecular formula C13H6BrF2NO and a molecular weight of 310.10 g/mol. Its IUPAC name is 3-bromo-5-(3,4-difluorophenyl)-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-bromo-5-(3,4-difluorophenyl)-4-hydroxybenzonitrile
PubChem CID167328958
Molecular FormulaC13H6BrF2NO
Molecular Weight310.10 g/mol
Exact Mass308.96
IUPAC Name3-bromo-5-(3,4-difluorophenyl)-4-hydroxybenzonitrile
SMILESN#Cc1cc(Br)c(O)c(-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C13H6BrF2NO/c14-10-4-7(6-17)3-9(13(10)18)8-1-2-11(15)12(16)5-8/h1-5,18H
InChIKeyCMPYRPALPGJPTK-UHFFFAOYSA-N
XLogP3.97
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.10
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3,4-difluorophenyl)-4-hydroxybenzonitrile?
The IUPAC name of 3-bromo-5-(3,4-difluorophenyl)-4-hydroxybenzonitrile (CID 167328958) is 3-bromo-5-(3,4-difluorophenyl)-4-hydroxybenzonitrile.
What is the SMILES notation for 3-bromo-5-(3,4-difluorophenyl)-4-hydroxybenzonitrile?
The canonical SMILES for 3-bromo-5-(3,4-difluorophenyl)-4-hydroxybenzonitrile is N#Cc1cc(Br)c(O)c(-c2ccc(F)c(F)c2)c1.
What is the InChIKey of 3-bromo-5-(3,4-difluorophenyl)-4-hydroxybenzonitrile?
The InChIKey is CMPYRPALPGJPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF2NO/c14-10-4-7(6-17)3-9(13(10)18)8-1-2-11(15)12(16)5-8/h1-5,18H.
What are the key properties of 3-bromo-5-(3,4-difluorophenyl)-4-hydroxybenzonitrile?
3-bromo-5-(3,4-difluorophenyl)-4-hydroxybenzonitrile has a molecular weight of 310.10 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3,4-difluorophenyl)-4-hydroxybenzonitrile is sourced from PubChem (CID 167328958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).