2-bromo-3-fluoro-4-[3-(hydroxymethyl)phenoxy]benzoic acid

C14H10BrFO4 — CID 107540727

IUPAC2-bromo-3-fluoro-4-[3-(hydroxymethyl)phenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2cccc(CO)c2)c(F)c1Br
InChIInChI=1S/C14H10BrFO4/c15-12-10(14(18)19)4-5-11(13(12)16)20-9-3-1-2-8(6-9)7-17/h1-6,17H,7H2,(H,18,19)
InChIKeyVHCKHIDZXOQLAA-UHFFFAOYSA-N
MW341.13 g/mol
LogP3.57
Rot. Bonds4

About 2-bromo-3-fluoro-4-[3-(hydroxymethyl)phenoxy]benzoic acid

2-bromo-3-fluoro-4-[3-(hydroxymethyl)phenoxy]benzoic acid (PubChem CID 107540727) has the molecular formula C14H10BrFO4 and a molecular weight of 341.13 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[3-(hydroxymethyl)phenoxy]benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[3-(hydroxymethyl)phenoxy]benzoic acid
PubChem CID107540727
Molecular FormulaC14H10BrFO4
Molecular Weight341.13 g/mol
Exact Mass339.97
IUPAC Name2-bromo-3-fluoro-4-[3-(hydroxymethyl)phenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2cccc(CO)c2)c(F)c1Br
InChIInChI=1S/C14H10BrFO4/c15-12-10(14(18)19)4-5-11(13(12)16)20-9-3-1-2-8(6-9)7-17/h1-6,17H,7H2,(H,18,19)
InChIKeyVHCKHIDZXOQLAA-UHFFFAOYSA-N
XLogP3.57
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.13
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzoic acid
CID 107540723
2-bromo-3-fluoro-4-(4-methoxyphenoxy)benzoic acid
CID 107540642
4-bromo-2-[3-(hydroxymethyl)phenoxy]benzamide
CID 114906895
2-bromo-4-(2-bromo-4-methylphenoxy)-3-fluorobenzoic acid
CID 107540684
2-bromo-4-(2-bromo-4-chlorophenoxy)-3-fluorobenzoic acid
CID 107540645
2-bromo-3-fluoro-4-(2-phenoxyethoxy)benzoic acid
CID 107540662
1-[3-bromo-4-[3-(hydroxymethyl)phenoxy]phenyl]ethanone
CID 62910215
2-bromo-4-(2-bromo-5-fluorophenoxy)-3-fluorobenzoic acid
CID 107540760
3,5-difluoro-4-[3-(hydroxymethyl)phenoxy]benzoic acid
CID 63183962
3-fluoro-4-[3-(hydroxymethyl)phenoxy]benzamide
CID 79869376
4-(3-bromo-4-cyano-2-fluorophenoxy)-2-methylbenzoic acid
CID 107672641
[3-(3-fluorophenoxy)phenyl]methanol
CID 13255235

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[3-(hydroxymethyl)phenoxy]benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-[3-(hydroxymethyl)phenoxy]benzoic acid (CID 107540727) is 2-bromo-3-fluoro-4-[3-(hydroxymethyl)phenoxy]benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-[3-(hydroxymethyl)phenoxy]benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-[3-(hydroxymethyl)phenoxy]benzoic acid is O=C(O)c1ccc(Oc2cccc(CO)c2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-[3-(hydroxymethyl)phenoxy]benzoic acid?
The InChIKey is VHCKHIDZXOQLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFO4/c15-12-10(14(18)19)4-5-11(13(12)16)20-9-3-1-2-8(6-9)7-17/h1-6,17H,7H2,(H,18,19).
What are the key properties of 2-bromo-3-fluoro-4-[3-(hydroxymethyl)phenoxy]benzoic acid?
2-bromo-3-fluoro-4-[3-(hydroxymethyl)phenoxy]benzoic acid has a molecular weight of 341.13 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[3-(hydroxymethyl)phenoxy]benzoic acid is sourced from PubChem (CID 107540727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).