3-bromo-2-chloro-5-(3-fluorophenyl)-4-hydroxybenzonitrile

C13H6BrClFNO — CID 167329178

IUPAC3-bromo-2-chloro-5-(3-fluorophenyl)-4-hydroxybenzonitrile
SMILESN#Cc1cc(-c2cccc(F)c2)c(O)c(Br)c1Cl
InChIInChI=1S/C13H6BrClFNO/c14-11-12(15)8(6-17)5-10(13(11)18)7-2-1-3-9(16)4-7/h1-5,18H
InChIKeyAAUBSWVWZAMZOD-UHFFFAOYSA-N
MW326.55 g/mol
LogP4.49
Rot. Bonds1

About 3-bromo-2-chloro-5-(3-fluorophenyl)-4-hydroxybenzonitrile

3-bromo-2-chloro-5-(3-fluorophenyl)-4-hydroxybenzonitrile (PubChem CID 167329178) has the molecular formula C13H6BrClFNO and a molecular weight of 326.55 g/mol. Its IUPAC name is 3-bromo-2-chloro-5-(3-fluorophenyl)-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-bromo-2-chloro-5-(3-fluorophenyl)-4-hydroxybenzonitrile
PubChem CID167329178
Molecular FormulaC13H6BrClFNO
Molecular Weight326.55 g/mol
Exact Mass324.93
IUPAC Name3-bromo-2-chloro-5-(3-fluorophenyl)-4-hydroxybenzonitrile
SMILESN#Cc1cc(-c2cccc(F)c2)c(O)c(Br)c1Cl
InChIInChI=1S/C13H6BrClFNO/c14-11-12(15)8(6-17)5-10(13(11)18)7-2-1-3-9(16)4-7/h1-5,18H
InChIKeyAAUBSWVWZAMZOD-UHFFFAOYSA-N
XLogP4.49
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.55
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-5-(3-fluorophenyl)-4-hydroxybenzonitrile?
The IUPAC name of 3-bromo-2-chloro-5-(3-fluorophenyl)-4-hydroxybenzonitrile (CID 167329178) is 3-bromo-2-chloro-5-(3-fluorophenyl)-4-hydroxybenzonitrile.
What is the SMILES notation for 3-bromo-2-chloro-5-(3-fluorophenyl)-4-hydroxybenzonitrile?
The canonical SMILES for 3-bromo-2-chloro-5-(3-fluorophenyl)-4-hydroxybenzonitrile is N#Cc1cc(-c2cccc(F)c2)c(O)c(Br)c1Cl.
What is the InChIKey of 3-bromo-2-chloro-5-(3-fluorophenyl)-4-hydroxybenzonitrile?
The InChIKey is AAUBSWVWZAMZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrClFNO/c14-11-12(15)8(6-17)5-10(13(11)18)7-2-1-3-9(16)4-7/h1-5,18H.
What are the key properties of 3-bromo-2-chloro-5-(3-fluorophenyl)-4-hydroxybenzonitrile?
3-bromo-2-chloro-5-(3-fluorophenyl)-4-hydroxybenzonitrile has a molecular weight of 326.55 g/mol, XLogP of 4.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-5-(3-fluorophenyl)-4-hydroxybenzonitrile is sourced from PubChem (CID 167329178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).