4-bromo-1-(4-ethoxy-2-fluorophenyl)butane-1,2-diol

C12H16BrFO3 — CID 171892326

IUPAC4-bromo-1-(4-ethoxy-2-fluorophenyl)butane-1,2-diol
SMILESCCOc1ccc(C(O)C(O)CCBr)c(F)c1
InChIInChI=1S/C12H16BrFO3/c1-2-17-8-3-4-9(10(14)7-8)12(16)11(15)5-6-13/h3-4,7,11-12,15-16H,2,5-6H2,1H3
InChIKeyHGBKUMPACXIEOG-UHFFFAOYSA-N
MW307.16 g/mol
LogP2.40
Rot. Bonds6

About 4-bromo-1-(4-ethoxy-2-fluorophenyl)butane-1,2-diol

4-bromo-1-(4-ethoxy-2-fluorophenyl)butane-1,2-diol (PubChem CID 171892326) has the molecular formula C12H16BrFO3 and a molecular weight of 307.16 g/mol. Its IUPAC name is 4-bromo-1-(4-ethoxy-2-fluorophenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-(4-ethoxy-2-fluorophenyl)butane-1,2-diol
PubChem CID171892326
Molecular FormulaC12H16BrFO3
Molecular Weight307.16 g/mol
Exact Mass306.03
IUPAC Name4-bromo-1-(4-ethoxy-2-fluorophenyl)butane-1,2-diol
SMILESCCOc1ccc(C(O)C(O)CCBr)c(F)c1
InChIInChI=1S/C12H16BrFO3/c1-2-17-8-3-4-9(10(14)7-8)12(16)11(15)5-6-13/h3-4,7,11-12,15-16H,2,5-6H2,1H3
InChIKeyHGBKUMPACXIEOG-UHFFFAOYSA-N
XLogP2.40
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.16
LogP ≤ 52.40
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

1-(4-ethoxy-2-fluorophenyl)propane-1,2,3-triol
CID 170818159
1-(2-fluoro-4-methoxyphenyl)propane-1,2,3-triol
CID 170817736
4-bromo-1-(3,4-difluoro-2-methylphenyl)butane-1,2-diol
CID 171891860
4-bromo-1-(2-fluoro-5-methylphenyl)butane-1,2-diol
CID 171891545
4-bromo-1-(4-fluoro-2-methoxyphenyl)butane-1,2-diol
CID 171891904
2-ethoxy-1-(2-fluoro-4-methoxyphenyl)propan-1-ol
CID 103395382
methyl 2-(4-ethoxy-2-fluorophenyl)-2-hydroxyacetate
CID 117328401
1-(2,4-difluorophenyl)pentane-1,2-diol
CID 103455031
4-amino-1-[2-fluoro-4-(trifluoromethoxy)phenyl]butane-1,2-diol
CID 171882137
4-bromo-1-(2-bromo-4-fluorophenyl)butane-1,2-diol
CID 171893090
2-amino-2-(4-ethoxy-2-fluorophenyl)acetic acid
CID 84679537
2-(4-ethoxy-2-fluorophenyl)ethanol
CID 117279842

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-ethoxy-2-fluorophenyl)butane-1,2-diol?
The IUPAC name of 4-bromo-1-(4-ethoxy-2-fluorophenyl)butane-1,2-diol (CID 171892326) is 4-bromo-1-(4-ethoxy-2-fluorophenyl)butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-(4-ethoxy-2-fluorophenyl)butane-1,2-diol?
The canonical SMILES for 4-bromo-1-(4-ethoxy-2-fluorophenyl)butane-1,2-diol is CCOc1ccc(C(O)C(O)CCBr)c(F)c1.
What is the InChIKey of 4-bromo-1-(4-ethoxy-2-fluorophenyl)butane-1,2-diol?
The InChIKey is HGBKUMPACXIEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFO3/c1-2-17-8-3-4-9(10(14)7-8)12(16)11(15)5-6-13/h3-4,7,11-12,15-16H,2,5-6H2,1H3.
What are the key properties of 4-bromo-1-(4-ethoxy-2-fluorophenyl)butane-1,2-diol?
4-bromo-1-(4-ethoxy-2-fluorophenyl)butane-1,2-diol has a molecular weight of 307.16 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-ethoxy-2-fluorophenyl)butane-1,2-diol is sourced from PubChem (CID 171892326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).