4-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzaldehyde

C10H10BrFO3 — CID 171859899

IUPAC4-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzaldehyde
SMILESO=Cc1ccc(C(O)C(O)CBr)cc1F
InChIInChI=1S/C10H10BrFO3/c11-4-9(14)10(15)6-1-2-7(5-13)8(12)3-6/h1-3,5,9-10,14-15H,4H2
InChIKeyUCSOZEKRHOFHBD-UHFFFAOYSA-N
MW277.09 g/mol
LogP1.43
Rot. Bonds4

About 4-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzaldehyde

4-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzaldehyde (PubChem CID 171859899) has the molecular formula C10H10BrFO3 and a molecular weight of 277.09 g/mol. Its IUPAC name is 4-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzaldehyde.

Molecular Properties

Compound Name4-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzaldehyde
PubChem CID171859899
Molecular FormulaC10H10BrFO3
Molecular Weight277.09 g/mol
Exact Mass275.98
IUPAC Name4-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzaldehyde
SMILESO=Cc1ccc(C(O)C(O)CBr)cc1F
InChIInChI=1S/C10H10BrFO3/c11-4-9(14)10(15)6-1-2-7(5-13)8(12)3-6/h1-3,5,9-10,14-15H,4H2
InChIKeyUCSOZEKRHOFHBD-UHFFFAOYSA-N
XLogP1.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.09
LogP ≤ 51.43
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-fluoro-4-(1,2,3-trihydroxypropyl)benzaldehyde
CID 170817775
4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanenitrile
CID 171900883
5-(3-bromo-1,2-dihydroxypropyl)-2-chlorobenzaldehyde
CID 171859881
methyl 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanoate
CID 171895507
3-bromo-1-[3-fluoro-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171860512
3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-diol
CID 171859509
5-(3-bromo-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde
CID 171860282
5-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzonitrile
CID 171859989
2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzaldehyde
CID 171860851
4-(3-bromo-1,2-dihydroxypropyl)benzenesulfonyl fluoride
CID 171860298
4-(3-chloro-1,2-dihydroxypropyl)-2-methylbenzaldehyde
CID 171861974
3-bromo-1-[4-(bromomethyl)phenyl]propane-1,2-diol
CID 171861047

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzaldehyde?
The IUPAC name of 4-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzaldehyde (CID 171859899) is 4-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzaldehyde.
What is the SMILES notation for 4-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzaldehyde?
The canonical SMILES for 4-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzaldehyde is O=Cc1ccc(C(O)C(O)CBr)cc1F.
What is the InChIKey of 4-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzaldehyde?
The InChIKey is UCSOZEKRHOFHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO3/c11-4-9(14)10(15)6-1-2-7(5-13)8(12)3-6/h1-3,5,9-10,14-15H,4H2.
What are the key properties of 4-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzaldehyde?
4-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzaldehyde has a molecular weight of 277.09 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzaldehyde is sourced from PubChem (CID 171859899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).