2-(3-bromo-1,2-dihydroxypropyl)-4,5-difluorobenzoic acid

C10H9BrF2O4 — CID 171860563

IUPAC2-(3-bromo-1,2-dihydroxypropyl)-4,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1C(O)C(O)CBr
InChIInChI=1S/C10H9BrF2O4/c11-3-8(14)9(15)4-1-6(12)7(13)2-5(4)10(16)17/h1-2,8-9,14-15H,3H2,(H,16,17)
InChIKeyXBHOTCWVVHPMBJ-UHFFFAOYSA-N
MW311.08 g/mol
LogP1.45
Rot. Bonds4

About 2-(3-bromo-1,2-dihydroxypropyl)-4,5-difluorobenzoic acid

2-(3-bromo-1,2-dihydroxypropyl)-4,5-difluorobenzoic acid (PubChem CID 171860563) has the molecular formula C10H9BrF2O4 and a molecular weight of 311.08 g/mol. Its IUPAC name is 2-(3-bromo-1,2-dihydroxypropyl)-4,5-difluorobenzoic acid.

Molecular Properties

Compound Name2-(3-bromo-1,2-dihydroxypropyl)-4,5-difluorobenzoic acid
PubChem CID171860563
Molecular FormulaC10H9BrF2O4
Molecular Weight311.08 g/mol
Exact Mass309.97
IUPAC Name2-(3-bromo-1,2-dihydroxypropyl)-4,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1C(O)C(O)CBr
InChIInChI=1S/C10H9BrF2O4/c11-3-8(14)9(15)4-1-6(12)7(13)2-5(4)10(16)17/h1-2,8-9,14-15H,3H2,(H,16,17)
InChIKeyXBHOTCWVVHPMBJ-UHFFFAOYSA-N
XLogP1.45
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.08
LogP ≤ 51.45
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-(3-bromo-1,2-dihydroxypropyl)-5-fluorobenzoic acid
CID 171860264
2-(3-bromo-1,2-dihydroxypropyl)-6-fluorobenzoic acid
CID 171860258
4-(4-chloro-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
CID 171894377
3-bromo-1-(4-chloro-2-fluorophenyl)propane-1,2-diol
CID 171859552
4-(3-acetamido-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
CID 170830635
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
CID 170822511
4-(4-acetamido-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
CID 171883626
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid
CID 171897959
4-(3-amino-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid
CID 170828597
2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid
CID 171881539
2-(3-chloro-1,2-dihydroxypropyl)-4-fluorobenzoic acid
CID 171862314
5-chloro-2-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820156

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1,2-dihydroxypropyl)-4,5-difluorobenzoic acid?
The IUPAC name of 2-(3-bromo-1,2-dihydroxypropyl)-4,5-difluorobenzoic acid (CID 171860563) is 2-(3-bromo-1,2-dihydroxypropyl)-4,5-difluorobenzoic acid.
What is the SMILES notation for 2-(3-bromo-1,2-dihydroxypropyl)-4,5-difluorobenzoic acid?
The canonical SMILES for 2-(3-bromo-1,2-dihydroxypropyl)-4,5-difluorobenzoic acid is O=C(O)c1cc(F)c(F)cc1C(O)C(O)CBr.
What is the InChIKey of 2-(3-bromo-1,2-dihydroxypropyl)-4,5-difluorobenzoic acid?
The InChIKey is XBHOTCWVVHPMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2O4/c11-3-8(14)9(15)4-1-6(12)7(13)2-5(4)10(16)17/h1-2,8-9,14-15H,3H2,(H,16,17).
What are the key properties of 2-(3-bromo-1,2-dihydroxypropyl)-4,5-difluorobenzoic acid?
2-(3-bromo-1,2-dihydroxypropyl)-4,5-difluorobenzoic acid has a molecular weight of 311.08 g/mol, XLogP of 1.45, 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)-4,5-difluorobenzoic acid is sourced from PubChem (CID 171860563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).