3-Bromo-4-fluoro-5-hydroxybenzonitrile

C₇H₃BrFNO — CID 131117980

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 Name: 3-Bromo-4-fluoro-5-hydroxybenzonitrile
• PubChem CID: 131117980
• Molecular Formula: C₇H₃BrFNO
• Molecular Weight: 216.01 g/mol
• Exact Mass: 214.94
• IUPAC Name: 3-bromo-4-fluoro-5-hydroxybenzonitrile
• SMILES: N#Cc1cc(O)c(F)c(Br)c1
• InChI: InChI=1S/C7H3BrFNO/c8-5-1-4(3-10)2-6(11)7(5)9/h1-2,11H
• InChIKey: JAQLGDYDIPNWFT-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 44.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	216.01
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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).

Sources

• PubChem CID 131117980 — identifiers, structure, computed properties (public domain)

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