2-(4-bromo-1,2-dihydroxybutyl)-4-fluorobenzaldehyde

C11H12BrFO3 — CID 171891895

IUPAC2-(4-bromo-1,2-dihydroxybutyl)-4-fluorobenzaldehyde
SMILESO=Cc1ccc(F)cc1C(O)C(O)CCBr
InChIInChI=1S/C11H12BrFO3/c12-4-3-10(15)11(16)9-5-8(13)2-1-7(9)6-14/h1-2,5-6,10-11,15-16H,3-4H2
InChIKeyCMGYZBPXBQUUDO-UHFFFAOYSA-N
MW291.12 g/mol
LogP1.82
Rot. Bonds5

About 2-(4-bromo-1,2-dihydroxybutyl)-4-fluorobenzaldehyde

2-(4-bromo-1,2-dihydroxybutyl)-4-fluorobenzaldehyde (PubChem CID 171891895) has the molecular formula C11H12BrFO3 and a molecular weight of 291.12 g/mol. Its IUPAC name is 2-(4-bromo-1,2-dihydroxybutyl)-4-fluorobenzaldehyde.

Molecular Properties

Compound Name2-(4-bromo-1,2-dihydroxybutyl)-4-fluorobenzaldehyde
PubChem CID171891895
Molecular FormulaC11H12BrFO3
Molecular Weight291.12 g/mol
Exact Mass290.00
IUPAC Name2-(4-bromo-1,2-dihydroxybutyl)-4-fluorobenzaldehyde
SMILESO=Cc1ccc(F)cc1C(O)C(O)CCBr
InChIInChI=1S/C11H12BrFO3/c12-4-3-10(15)11(16)9-5-8(13)2-1-7(9)6-14/h1-2,5-6,10-11,15-16H,3-4H2
InChIKeyCMGYZBPXBQUUDO-UHFFFAOYSA-N
XLogP1.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.12
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde
CID 170827927
4-bromo-1-(2-bromo-4-fluorophenyl)butane-1,2-diol
CID 171893090
N-[3-(5-fluoro-2-formylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170829944
2-(4-chloro-1,2-dihydroxybutyl)-5-fluorobenzaldehyde
CID 171893688
2-(2-amino-1-hydroxyethyl)-4-fluorobenzaldehyde
CID 117279374
4-bromo-1-(4-fluoro-2-methoxyphenyl)butane-1,2-diol
CID 171891904
2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzaldehyde
CID 171860851
3-(4-bromo-1,2-dihydroxybutyl)furan-2-carbaldehyde
CID 171891436
2-(4-bromo-1,2-dihydroxybutyl)-6-hydroxybenzaldehyde
CID 171891883
2-(bromomethyl)-4-fluorobenzaldehyde
CID 98041715
1-(2,5-difluorophenyl)butane-1,2,4-triol
CID 171871871
3-bromo-1-(2-chloro-5-fluorophenyl)propane-1,2-diol
CID 171859545

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,2-dihydroxybutyl)-4-fluorobenzaldehyde?
The IUPAC name of 2-(4-bromo-1,2-dihydroxybutyl)-4-fluorobenzaldehyde (CID 171891895) is 2-(4-bromo-1,2-dihydroxybutyl)-4-fluorobenzaldehyde.
What is the SMILES notation for 2-(4-bromo-1,2-dihydroxybutyl)-4-fluorobenzaldehyde?
The canonical SMILES for 2-(4-bromo-1,2-dihydroxybutyl)-4-fluorobenzaldehyde is O=Cc1ccc(F)cc1C(O)C(O)CCBr.
What is the InChIKey of 2-(4-bromo-1,2-dihydroxybutyl)-4-fluorobenzaldehyde?
The InChIKey is CMGYZBPXBQUUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO3/c12-4-3-10(15)11(16)9-5-8(13)2-1-7(9)6-14/h1-2,5-6,10-11,15-16H,3-4H2.
What are the key properties of 2-(4-bromo-1,2-dihydroxybutyl)-4-fluorobenzaldehyde?
2-(4-bromo-1,2-dihydroxybutyl)-4-fluorobenzaldehyde has a molecular weight of 291.12 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,2-dihydroxybutyl)-4-fluorobenzaldehyde is sourced from PubChem (CID 171891895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).