3-bromo-5-fluoro-4-(3-hydroxypropyl)benzene-1,2-diol

C9H10BrFO3 — CID 117416400

IUPAC3-bromo-5-fluoro-4-(3-hydroxypropyl)benzene-1,2-diol
SMILESOCCCc1c(F)cc(O)c(O)c1Br
InChIInChI=1S/C9H10BrFO3/c10-8-5(2-1-3-12)6(11)4-7(13)9(8)14/h4,12-14H,1-3H2
InChIKeyOJTMFNJCBUPASK-UHFFFAOYSA-N
MW265.08 g/mol
LogP1.92
Rot. Bonds3

About 3-bromo-5-fluoro-4-(3-hydroxypropyl)benzene-1,2-diol

3-bromo-5-fluoro-4-(3-hydroxypropyl)benzene-1,2-diol (PubChem CID 117416400) has the molecular formula C9H10BrFO3 and a molecular weight of 265.08 g/mol. Its IUPAC name is 3-bromo-5-fluoro-4-(3-hydroxypropyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-bromo-5-fluoro-4-(3-hydroxypropyl)benzene-1,2-diol
PubChem CID117416400
Molecular FormulaC9H10BrFO3
Molecular Weight265.08 g/mol
Exact Mass263.98
IUPAC Name3-bromo-5-fluoro-4-(3-hydroxypropyl)benzene-1,2-diol
SMILESOCCCc1c(F)cc(O)c(O)c1Br
InChIInChI=1S/C9H10BrFO3/c10-8-5(2-1-3-12)6(11)4-7(13)9(8)14/h4,12-14H,1-3H2
InChIKeyOJTMFNJCBUPASK-UHFFFAOYSA-N
XLogP1.92
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.08
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-fluoro-3-(3-hydroxypropyl)-6-methoxyphenol
CID 117447283
6-bromo-3,4-difluoro-2-(3-hydroxypropyl)phenol
CID 117420933
3-(5-bromo-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 117470159
4-(2-amino-2-methylpropyl)-3-bromo-5-fluorobenzene-1,2-diol
CID 117445509
3-(4-bromo-2,3,5,6-tetrafluorophenyl)propan-1-ol
CID 117117683
3,4-dibromo-5-(2-hydroxyethyl)benzene-1,2-diol
CID 11500585
3-(3-chloro-2,4,6-trifluorophenyl)propan-1-ol
CID 117322509
3-bromo-4-chloro-5-fluorobenzene-1,2-diol
CID 84702773
2-(3-aminopropyl)-3-bromo-4-fluorophenol
CID 83900223
2-fluoro-6-(3-hydroxypropyl)-4-methylphenol
CID 117279810
3-(2-aminoethyl)-2-bromo-4-fluoro-6-methoxyphenol
CID 117414325
4-(2-aminoethyl)-3-bromo-5-fluoro-2-methoxyphenol
CID 117414326

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-4-(3-hydroxypropyl)benzene-1,2-diol?
The IUPAC name of 3-bromo-5-fluoro-4-(3-hydroxypropyl)benzene-1,2-diol (CID 117416400) is 3-bromo-5-fluoro-4-(3-hydroxypropyl)benzene-1,2-diol.
What is the SMILES notation for 3-bromo-5-fluoro-4-(3-hydroxypropyl)benzene-1,2-diol?
The canonical SMILES for 3-bromo-5-fluoro-4-(3-hydroxypropyl)benzene-1,2-diol is OCCCc1c(F)cc(O)c(O)c1Br.
What is the InChIKey of 3-bromo-5-fluoro-4-(3-hydroxypropyl)benzene-1,2-diol?
The InChIKey is OJTMFNJCBUPASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFO3/c10-8-5(2-1-3-12)6(11)4-7(13)9(8)14/h4,12-14H,1-3H2.
What are the key properties of 3-bromo-5-fluoro-4-(3-hydroxypropyl)benzene-1,2-diol?
3-bromo-5-fluoro-4-(3-hydroxypropyl)benzene-1,2-diol has a molecular weight of 265.08 g/mol, XLogP of 1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-4-(3-hydroxypropyl)benzene-1,2-diol is sourced from PubChem (CID 117416400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).