3-bromo-5-(3,5-difluoro-4-methylphenyl)-4-hydroxybenzonitrile

C14H8BrF2NO — CID 167329005

IUPAC3-bromo-5-(3,5-difluoro-4-methylphenyl)-4-hydroxybenzonitrile
SMILESCc1c(F)cc(-c2cc(C#N)cc(Br)c2O)cc1F
InChIInChI=1S/C14H8BrF2NO/c1-7-12(16)4-9(5-13(7)17)10-2-8(6-18)3-11(15)14(10)19/h2-5,19H,1H3
InChIKeyASWGBGNGUXKIRL-UHFFFAOYSA-N
MW324.12 g/mol
LogP4.28
Rot. Bonds1

About 3-bromo-5-(3,5-difluoro-4-methylphenyl)-4-hydroxybenzonitrile

3-bromo-5-(3,5-difluoro-4-methylphenyl)-4-hydroxybenzonitrile (PubChem CID 167329005) has the molecular formula C14H8BrF2NO and a molecular weight of 324.12 g/mol. Its IUPAC name is 3-bromo-5-(3,5-difluoro-4-methylphenyl)-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-bromo-5-(3,5-difluoro-4-methylphenyl)-4-hydroxybenzonitrile
PubChem CID167329005
Molecular FormulaC14H8BrF2NO
Molecular Weight324.12 g/mol
Exact Mass322.98
IUPAC Name3-bromo-5-(3,5-difluoro-4-methylphenyl)-4-hydroxybenzonitrile
SMILESCc1c(F)cc(-c2cc(C#N)cc(Br)c2O)cc1F
InChIInChI=1S/C14H8BrF2NO/c1-7-12(16)4-9(5-13(7)17)10-2-8(6-18)3-11(15)14(10)19/h2-5,19H,1H3
InChIKeyASWGBGNGUXKIRL-UHFFFAOYSA-N
XLogP4.28
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.12
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3,5-difluoro-4-methylphenyl)-4-hydroxybenzonitrile?
The IUPAC name of 3-bromo-5-(3,5-difluoro-4-methylphenyl)-4-hydroxybenzonitrile (CID 167329005) is 3-bromo-5-(3,5-difluoro-4-methylphenyl)-4-hydroxybenzonitrile.
What is the SMILES notation for 3-bromo-5-(3,5-difluoro-4-methylphenyl)-4-hydroxybenzonitrile?
The canonical SMILES for 3-bromo-5-(3,5-difluoro-4-methylphenyl)-4-hydroxybenzonitrile is Cc1c(F)cc(-c2cc(C#N)cc(Br)c2O)cc1F.
What is the InChIKey of 3-bromo-5-(3,5-difluoro-4-methylphenyl)-4-hydroxybenzonitrile?
The InChIKey is ASWGBGNGUXKIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF2NO/c1-7-12(16)4-9(5-13(7)17)10-2-8(6-18)3-11(15)14(10)19/h2-5,19H,1H3.
What are the key properties of 3-bromo-5-(3,5-difluoro-4-methylphenyl)-4-hydroxybenzonitrile?
3-bromo-5-(3,5-difluoro-4-methylphenyl)-4-hydroxybenzonitrile has a molecular weight of 324.12 g/mol, XLogP of 4.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3,5-difluoro-4-methylphenyl)-4-hydroxybenzonitrile is sourced from PubChem (CID 167329005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).