4-bromo-1-(4-fluoro-2-methoxyphenyl)butane-1,2-diol

C11H14BrFO3 — CID 171891904

IUPAC4-bromo-1-(4-fluoro-2-methoxyphenyl)butane-1,2-diol
SMILESCOc1cc(F)ccc1C(O)C(O)CCBr
InChIInChI=1S/C11H14BrFO3/c1-16-10-6-7(13)2-3-8(10)11(15)9(14)4-5-12/h2-3,6,9,11,14-15H,4-5H2,1H3
InChIKeyAWIHQDWPGSBEAV-UHFFFAOYSA-N
MW293.13 g/mol
LogP2.01
Rot. Bonds5

About 4-bromo-1-(4-fluoro-2-methoxyphenyl)butane-1,2-diol

4-bromo-1-(4-fluoro-2-methoxyphenyl)butane-1,2-diol (PubChem CID 171891904) has the molecular formula C11H14BrFO3 and a molecular weight of 293.13 g/mol. Its IUPAC name is 4-bromo-1-(4-fluoro-2-methoxyphenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-(4-fluoro-2-methoxyphenyl)butane-1,2-diol
PubChem CID171891904
Molecular FormulaC11H14BrFO3
Molecular Weight293.13 g/mol
Exact Mass292.01
IUPAC Name4-bromo-1-(4-fluoro-2-methoxyphenyl)butane-1,2-diol
SMILESCOc1cc(F)ccc1C(O)C(O)CCBr
InChIInChI=1S/C11H14BrFO3/c1-16-10-6-7(13)2-3-8(10)11(15)9(14)4-5-12/h2-3,6,9,11,14-15H,4-5H2,1H3
InChIKeyAWIHQDWPGSBEAV-UHFFFAOYSA-N
XLogP2.01
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.13
LogP ≤ 52.01
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

4-bromo-1-(2-bromo-4-fluorophenyl)butane-1,2-diol
CID 171893090
3-bromo-1-(5-fluoro-2-methoxyphenyl)propane-1,2-diol
CID 171859876
(1R,2S)-1-amino-1-(4-fluoro-2-methoxyphenyl)butan-2-ol
CID 171264524
(3-bromo-2-fluorophenyl)-(4-fluoro-2-methoxyphenyl)methanol
CID 86730397
3-bromo-1-(2,4-dimethoxyphenyl)propane-1,2-diol
CID 171860275
4-amino-1-(4-bromo-2-methoxyphenyl)butane-1,2-diol
CID 171882378
2-(4-bromo-1,2-dihydroxybutyl)-4-fluorobenzaldehyde
CID 171891895
2-(4-fluoro-2-methoxyphenyl)propan-1-ol
CID 105426240
4-bromo-1-(4-ethoxy-2-fluorophenyl)butane-1,2-diol
CID 171892326
1-(4-hydroxy-2-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873959
1-(2-methoxyphenyl)butane-1,2,4-triol
CID 171871923
4-bromo-1-(3,4-difluoro-2-methylphenyl)butane-1,2-diol
CID 171891860

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-fluoro-2-methoxyphenyl)butane-1,2-diol?
The IUPAC name of 4-bromo-1-(4-fluoro-2-methoxyphenyl)butane-1,2-diol (CID 171891904) is 4-bromo-1-(4-fluoro-2-methoxyphenyl)butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-(4-fluoro-2-methoxyphenyl)butane-1,2-diol?
The canonical SMILES for 4-bromo-1-(4-fluoro-2-methoxyphenyl)butane-1,2-diol is COc1cc(F)ccc1C(O)C(O)CCBr.
What is the InChIKey of 4-bromo-1-(4-fluoro-2-methoxyphenyl)butane-1,2-diol?
The InChIKey is AWIHQDWPGSBEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFO3/c1-16-10-6-7(13)2-3-8(10)11(15)9(14)4-5-12/h2-3,6,9,11,14-15H,4-5H2,1H3.
What are the key properties of 4-bromo-1-(4-fluoro-2-methoxyphenyl)butane-1,2-diol?
4-bromo-1-(4-fluoro-2-methoxyphenyl)butane-1,2-diol has a molecular weight of 293.13 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-fluoro-2-methoxyphenyl)butane-1,2-diol is sourced from PubChem (CID 171891904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).