3-bromo-5-(3-fluoro-5-methylphenyl)-4-hydroxybenzonitrile

C14H9BrFNO — CID 167329009

IUPAC3-bromo-5-(3-fluoro-5-methylphenyl)-4-hydroxybenzonitrile
SMILESCc1cc(F)cc(-c2cc(C#N)cc(Br)c2O)c1
InChIInChI=1S/C14H9BrFNO/c1-8-2-10(6-11(16)3-8)12-4-9(7-17)5-13(15)14(12)18/h2-6,18H,1H3
InChIKeyPLOCHBIDVCWBIO-UHFFFAOYSA-N
MW306.13 g/mol
LogP4.14
Rot. Bonds1

About 3-bromo-5-(3-fluoro-5-methylphenyl)-4-hydroxybenzonitrile

3-bromo-5-(3-fluoro-5-methylphenyl)-4-hydroxybenzonitrile (PubChem CID 167329009) has the molecular formula C14H9BrFNO and a molecular weight of 306.13 g/mol. Its IUPAC name is 3-bromo-5-(3-fluoro-5-methylphenyl)-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-bromo-5-(3-fluoro-5-methylphenyl)-4-hydroxybenzonitrile
PubChem CID167329009
Molecular FormulaC14H9BrFNO
Molecular Weight306.13 g/mol
Exact Mass304.99
IUPAC Name3-bromo-5-(3-fluoro-5-methylphenyl)-4-hydroxybenzonitrile
SMILESCc1cc(F)cc(-c2cc(C#N)cc(Br)c2O)c1
InChIInChI=1S/C14H9BrFNO/c1-8-2-10(6-11(16)3-8)12-4-9(7-17)5-13(15)14(12)18/h2-6,18H,1H3
InChIKeyPLOCHBIDVCWBIO-UHFFFAOYSA-N
XLogP4.14
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.13
LogP ≤ 54.14
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-fluoro-5-methylphenyl)-4-hydroxybenzonitrile?
The IUPAC name of 3-bromo-5-(3-fluoro-5-methylphenyl)-4-hydroxybenzonitrile (CID 167329009) is 3-bromo-5-(3-fluoro-5-methylphenyl)-4-hydroxybenzonitrile.
What is the SMILES notation for 3-bromo-5-(3-fluoro-5-methylphenyl)-4-hydroxybenzonitrile?
The canonical SMILES for 3-bromo-5-(3-fluoro-5-methylphenyl)-4-hydroxybenzonitrile is Cc1cc(F)cc(-c2cc(C#N)cc(Br)c2O)c1.
What is the InChIKey of 3-bromo-5-(3-fluoro-5-methylphenyl)-4-hydroxybenzonitrile?
The InChIKey is PLOCHBIDVCWBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFNO/c1-8-2-10(6-11(16)3-8)12-4-9(7-17)5-13(15)14(12)18/h2-6,18H,1H3.
What are the key properties of 3-bromo-5-(3-fluoro-5-methylphenyl)-4-hydroxybenzonitrile?
3-bromo-5-(3-fluoro-5-methylphenyl)-4-hydroxybenzonitrile has a molecular weight of 306.13 g/mol, XLogP of 4.14, 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-fluoro-5-methylphenyl)-4-hydroxybenzonitrile is sourced from PubChem (CID 167329009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).