3-(3-bromo-5-hydroxyphenyl)-2-fluorobenzonitrile

C13H7BrFNO — CID 53221797

IUPAC3-(3-bromo-5-hydroxyphenyl)-2-fluorobenzonitrile
SMILESN#Cc1cccc(-c2cc(O)cc(Br)c2)c1F
InChIInChI=1S/C13H7BrFNO/c14-10-4-9(5-11(17)6-10)12-3-1-2-8(7-16)13(12)15/h1-6,17H
InChIKeyREPCIXQTIXCNKC-UHFFFAOYSA-N
MW292.11 g/mol
LogP3.83
Rot. Bonds1

About 3-(3-bromo-5-hydroxyphenyl)-2-fluorobenzonitrile

3-(3-bromo-5-hydroxyphenyl)-2-fluorobenzonitrile (PubChem CID 53221797) has the molecular formula C13H7BrFNO and a molecular weight of 292.11 g/mol. Its IUPAC name is 3-(3-bromo-5-hydroxyphenyl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-(3-bromo-5-hydroxyphenyl)-2-fluorobenzonitrile
PubChem CID53221797
Molecular FormulaC13H7BrFNO
Molecular Weight292.11 g/mol
Exact Mass290.97
IUPAC Name3-(3-bromo-5-hydroxyphenyl)-2-fluorobenzonitrile
SMILESN#Cc1cccc(-c2cc(O)cc(Br)c2)c1F
InChIInChI=1S/C13H7BrFNO/c14-10-4-9(5-11(17)6-10)12-3-1-2-8(7-16)13(12)15/h1-6,17H
InChIKeyREPCIXQTIXCNKC-UHFFFAOYSA-N
XLogP3.83
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.11
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(3-bromo-5-hydroxyphenyl)-2-fluorobenzonitrile 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-(3-bromo-5-hydroxyphenyl)-2-fluorobenzonitrile?
The IUPAC name of 3-(3-bromo-5-hydroxyphenyl)-2-fluorobenzonitrile (CID 53221797) is 3-(3-bromo-5-hydroxyphenyl)-2-fluorobenzonitrile.
What is the SMILES notation for 3-(3-bromo-5-hydroxyphenyl)-2-fluorobenzonitrile?
The canonical SMILES for 3-(3-bromo-5-hydroxyphenyl)-2-fluorobenzonitrile is N#Cc1cccc(-c2cc(O)cc(Br)c2)c1F.
What is the InChIKey of 3-(3-bromo-5-hydroxyphenyl)-2-fluorobenzonitrile?
The InChIKey is REPCIXQTIXCNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrFNO/c14-10-4-9(5-11(17)6-10)12-3-1-2-8(7-16)13(12)15/h1-6,17H.
What are the key properties of 3-(3-bromo-5-hydroxyphenyl)-2-fluorobenzonitrile?
3-(3-bromo-5-hydroxyphenyl)-2-fluorobenzonitrile has a molecular weight of 292.11 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-hydroxyphenyl)-2-fluorobenzonitrile is sourced from PubChem (CID 53221797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).