3-bromo-1-(5-fluoro-2-methoxyphenyl)propane-1,2-diol

C10H12BrFO3 — CID 171859876

IUPAC3-bromo-1-(5-fluoro-2-methoxyphenyl)propane-1,2-diol
SMILESCOc1ccc(F)cc1C(O)C(O)CBr
InChIInChI=1S/C10H12BrFO3/c1-15-9-3-2-6(12)4-7(9)10(14)8(13)5-11/h2-4,8,10,13-14H,5H2,1H3
InChIKeyDWQDJSSLJGIMFB-UHFFFAOYSA-N
MW279.11 g/mol
LogP1.62
Rot. Bonds4

About 3-bromo-1-(5-fluoro-2-methoxyphenyl)propane-1,2-diol

3-bromo-1-(5-fluoro-2-methoxyphenyl)propane-1,2-diol (PubChem CID 171859876) has the molecular formula C10H12BrFO3 and a molecular weight of 279.11 g/mol. Its IUPAC name is 3-bromo-1-(5-fluoro-2-methoxyphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-(5-fluoro-2-methoxyphenyl)propane-1,2-diol
PubChem CID171859876
Molecular FormulaC10H12BrFO3
Molecular Weight279.11 g/mol
Exact Mass278.00
IUPAC Name3-bromo-1-(5-fluoro-2-methoxyphenyl)propane-1,2-diol
SMILESCOc1ccc(F)cc1C(O)C(O)CBr
InChIInChI=1S/C10H12BrFO3/c1-15-9-3-2-6(12)4-7(9)10(14)8(13)5-11/h2-4,8,10,13-14H,5H2,1H3
InChIKeyDWQDJSSLJGIMFB-UHFFFAOYSA-N
XLogP1.62
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.11
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloro-1-(5-fluoro-2-methoxyphenyl)ethanol
CID 164892130
3-bromo-1-(2-chloro-5-fluorophenyl)propane-1,2-diol
CID 171859545
(1R)-1-(5-fluoro-2-methoxyphenyl)ethanol
CID 26597266
4-bromo-1-(4-fluoro-2-methoxyphenyl)butane-1,2-diol
CID 171891904
(1R)-1-(5-fluoro-2-methoxyphenyl)propan-1-ol
CID 79002413
3,3,3-trifluoro-1-(5-fluoro-2-methoxyphenyl)propan-1-ol
CID 61087261
1-(5-fluoro-2-methoxyphenyl)-2-methoxy-3-methylbutan-1-ol
CID 116711840
1-(5-fluoro-2-methoxyphenyl)-3-methoxy-3-methylbutan-1-ol
CID 103027670
3-(5-fluoro-2-methoxyphenyl)butan-2-ol
CID 82781916
2-(5-fluoro-2-methoxyphenyl)propane-1,3-diol
CID 82112362
3-bromo-1-(2,4-dimethoxyphenyl)propane-1,2-diol
CID 171860275
1-(5-fluoro-2-methoxyphenyl)-2-phenylbutan-1-ol
CID 61086906

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(5-fluoro-2-methoxyphenyl)propane-1,2-diol?
The IUPAC name of 3-bromo-1-(5-fluoro-2-methoxyphenyl)propane-1,2-diol (CID 171859876) is 3-bromo-1-(5-fluoro-2-methoxyphenyl)propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-(5-fluoro-2-methoxyphenyl)propane-1,2-diol?
The canonical SMILES for 3-bromo-1-(5-fluoro-2-methoxyphenyl)propane-1,2-diol is COc1ccc(F)cc1C(O)C(O)CBr.
What is the InChIKey of 3-bromo-1-(5-fluoro-2-methoxyphenyl)propane-1,2-diol?
The InChIKey is DWQDJSSLJGIMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFO3/c1-15-9-3-2-6(12)4-7(9)10(14)8(13)5-11/h2-4,8,10,13-14H,5H2,1H3.
What are the key properties of 3-bromo-1-(5-fluoro-2-methoxyphenyl)propane-1,2-diol?
3-bromo-1-(5-fluoro-2-methoxyphenyl)propane-1,2-diol has a molecular weight of 279.11 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(5-fluoro-2-methoxyphenyl)propane-1,2-diol is sourced from PubChem (CID 171859876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).