2-(3-bromo-1,2-dihydroxypropyl)-6-fluorobenzoic acid

C10H10BrFO4 — CID 171860258

IUPAC2-(3-bromo-1,2-dihydroxypropyl)-6-fluorobenzoic acid
SMILESO=C(O)c1c(F)cccc1C(O)C(O)CBr
InChIInChI=1S/C10H10BrFO4/c11-4-7(13)9(14)5-2-1-3-6(12)8(5)10(15)16/h1-3,7,9,13-14H,4H2,(H,15,16)
InChIKeyCIAMALWHFHXLSU-UHFFFAOYSA-N
MW293.09 g/mol
LogP1.31
Rot. Bonds4

About 2-(3-bromo-1,2-dihydroxypropyl)-6-fluorobenzoic acid

2-(3-bromo-1,2-dihydroxypropyl)-6-fluorobenzoic acid (PubChem CID 171860258) has the molecular formula C10H10BrFO4 and a molecular weight of 293.09 g/mol. Its IUPAC name is 2-(3-bromo-1,2-dihydroxypropyl)-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-(3-bromo-1,2-dihydroxypropyl)-6-fluorobenzoic acid
PubChem CID171860258
Molecular FormulaC10H10BrFO4
Molecular Weight293.09 g/mol
Exact Mass291.97
IUPAC Name2-(3-bromo-1,2-dihydroxypropyl)-6-fluorobenzoic acid
SMILESO=C(O)c1c(F)cccc1C(O)C(O)CBr
InChIInChI=1S/C10H10BrFO4/c11-4-7(13)9(14)5-2-1-3-6(12)8(5)10(15)16/h1-3,7,9,13-14H,4H2,(H,15,16)
InChIKeyCIAMALWHFHXLSU-UHFFFAOYSA-N
XLogP1.31
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.09
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2-carboxy-1,2-dihydroxyethyl)-6-fluorobenzoic acid
CID 170824233
2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-6-fluorobenzoic acid
CID 171876160
2-(3-bromo-1,2-dihydroxypropyl)-4,5-difluorobenzoic acid
CID 171860563
2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-6-fluorobenzoic acid
CID 171888701
2-(3-bromo-1,2-dihydroxypropyl)-5-fluorobenzoic acid
CID 171860264
4-(2,3-difluorophenyl)-3,4-dihydroxybutanoic acid
CID 171877250
2-(1-cyanoethyl)-6-fluorobenzoic acid
CID 130135096
2,3-dibromo-1-(2,6-difluorophenyl)propan-1-one
CID 130136886
1-(2-amino-6-fluorophenyl)-3-bromopropane-1,2-diol
CID 171859699
2-amino-6-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820348
3-bromo-1-[2-(difluoromethyl)-6-fluorophenyl]propan-1-one
CID 134625173
3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzoic acid
CID 171894379

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1,2-dihydroxypropyl)-6-fluorobenzoic acid?
The IUPAC name of 2-(3-bromo-1,2-dihydroxypropyl)-6-fluorobenzoic acid (CID 171860258) is 2-(3-bromo-1,2-dihydroxypropyl)-6-fluorobenzoic acid.
What is the SMILES notation for 2-(3-bromo-1,2-dihydroxypropyl)-6-fluorobenzoic acid?
The canonical SMILES for 2-(3-bromo-1,2-dihydroxypropyl)-6-fluorobenzoic acid is O=C(O)c1c(F)cccc1C(O)C(O)CBr.
What is the InChIKey of 2-(3-bromo-1,2-dihydroxypropyl)-6-fluorobenzoic acid?
The InChIKey is CIAMALWHFHXLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO4/c11-4-7(13)9(14)5-2-1-3-6(12)8(5)10(15)16/h1-3,7,9,13-14H,4H2,(H,15,16).
What are the key properties of 2-(3-bromo-1,2-dihydroxypropyl)-6-fluorobenzoic acid?
2-(3-bromo-1,2-dihydroxypropyl)-6-fluorobenzoic acid has a molecular weight of 293.09 g/mol, XLogP of 1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1,2-dihydroxypropyl)-6-fluorobenzoic acid is sourced from PubChem (CID 171860258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).