3-bromo-4-fluoro-5-hydroxybenzonitrile

C7H3BrFNO — CID 131117980

IUPAC3-bromo-4-fluoro-5-hydroxybenzonitrile
SMILESN#Cc1cc(O)c(F)c(Br)c1
InChIInChI=1S/C7H3BrFNO/c8-5-1-4(3-10)2-6(11)7(5)9/h1-2,11H
InChIKeyJAQLGDYDIPNWFT-UHFFFAOYSA-N
MW216.01 g/mol
LogP2.17
Rot. Bonds

About 3-bromo-4-fluoro-5-hydroxybenzonitrile

3-bromo-4-fluoro-5-hydroxybenzonitrile (PubChem CID 131117980) has the molecular formula C7H3BrFNO and a molecular weight of 216.01 g/mol. Its IUPAC name is 3-bromo-4-fluoro-5-hydroxybenzonitrile.

Molecular Properties

Compound Name3-bromo-4-fluoro-5-hydroxybenzonitrile
PubChem CID131117980
Molecular FormulaC7H3BrFNO
Molecular Weight216.01 g/mol
Exact Mass214.94
IUPAC Name3-bromo-4-fluoro-5-hydroxybenzonitrile
SMILESN#Cc1cc(O)c(F)c(Br)c1
InChIInChI=1S/C7H3BrFNO/c8-5-1-4(3-10)2-6(11)7(5)9/h1-2,11H
InChIKeyJAQLGDYDIPNWFT-UHFFFAOYSA-N
XLogP2.17
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.01
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-bromo-4-fluoro-5-hydroxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-5-hydroxybenzonitrile?
The IUPAC name of 3-bromo-4-fluoro-5-hydroxybenzonitrile (CID 131117980) is 3-bromo-4-fluoro-5-hydroxybenzonitrile.
What is the SMILES notation for 3-bromo-4-fluoro-5-hydroxybenzonitrile?
The canonical SMILES for 3-bromo-4-fluoro-5-hydroxybenzonitrile is N#Cc1cc(O)c(F)c(Br)c1.
What is the InChIKey of 3-bromo-4-fluoro-5-hydroxybenzonitrile?
The InChIKey is JAQLGDYDIPNWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrFNO/c8-5-1-4(3-10)2-6(11)7(5)9/h1-2,11H.
What are the key properties of 3-bromo-4-fluoro-5-hydroxybenzonitrile?
3-bromo-4-fluoro-5-hydroxybenzonitrile has a molecular weight of 216.01 g/mol, XLogP of 2.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-5-hydroxybenzonitrile is sourced from PubChem (CID 131117980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).