6-bromo-2-fluoro-3-(hydroxymethyl)benzoic acid

C8H6BrFO3 — CID 118186597

IUPAC6-bromo-2-fluoro-3-(hydroxymethyl)benzoic acid
SMILESO=C(O)c1c(Br)ccc(CO)c1F
InChIInChI=1S/C8H6BrFO3/c9-5-2-1-4(3-11)7(10)6(5)8(12)13/h1-2,11H,3H2,(H,12,13)
InChIKeyPNSOSVFVLTUMSY-UHFFFAOYSA-N
MW249.03 g/mol
LogP1.78
Rot. Bonds2

About 6-bromo-2-fluoro-3-(hydroxymethyl)benzoic acid

6-bromo-2-fluoro-3-(hydroxymethyl)benzoic acid (PubChem CID 118186597) has the molecular formula C8H6BrFO3 and a molecular weight of 249.03 g/mol. Its IUPAC name is 6-bromo-2-fluoro-3-(hydroxymethyl)benzoic acid.

Molecular Properties

Compound Name6-bromo-2-fluoro-3-(hydroxymethyl)benzoic acid
PubChem CID118186597
Molecular FormulaC8H6BrFO3
Molecular Weight249.03 g/mol
Exact Mass247.95
IUPAC Name6-bromo-2-fluoro-3-(hydroxymethyl)benzoic acid
SMILESO=C(O)c1c(Br)ccc(CO)c1F
InChIInChI=1S/C8H6BrFO3/c9-5-2-1-4(3-11)7(10)6(5)8(12)13/h1-2,11H,3H2,(H,12,13)
InChIKeyPNSOSVFVLTUMSY-UHFFFAOYSA-N
XLogP1.78
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.03
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-fluoro-3-(hydroxymethyl)benzoic acid?
The IUPAC name of 6-bromo-2-fluoro-3-(hydroxymethyl)benzoic acid (CID 118186597) is 6-bromo-2-fluoro-3-(hydroxymethyl)benzoic acid.
What is the SMILES notation for 6-bromo-2-fluoro-3-(hydroxymethyl)benzoic acid?
The canonical SMILES for 6-bromo-2-fluoro-3-(hydroxymethyl)benzoic acid is O=C(O)c1c(Br)ccc(CO)c1F.
What is the InChIKey of 6-bromo-2-fluoro-3-(hydroxymethyl)benzoic acid?
The InChIKey is PNSOSVFVLTUMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFO3/c9-5-2-1-4(3-11)7(10)6(5)8(12)13/h1-2,11H,3H2,(H,12,13).
What are the key properties of 6-bromo-2-fluoro-3-(hydroxymethyl)benzoic acid?
6-bromo-2-fluoro-3-(hydroxymethyl)benzoic acid has a molecular weight of 249.03 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-fluoro-3-(hydroxymethyl)benzoic acid is sourced from PubChem (CID 118186597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).