2,3-difluoro-4,5-dihydroxybenzaldehyde

C7H4F2O3 — CID 45120078

IUPAC2,3-difluoro-4,5-dihydroxybenzaldehyde
SMILESO=Cc1cc(O)c(O)c(F)c1F
InChIInChI=1S/C7H4F2O3/c8-5-3(2-10)1-4(11)7(12)6(5)9/h1-2,11-12H
InChIKeyBPRFVTSMTWMAEZ-UHFFFAOYSA-N
MW174.10 g/mol
LogP1.19
Rot. Bonds1

About 2,3-difluoro-4,5-dihydroxybenzaldehyde

2,3-difluoro-4,5-dihydroxybenzaldehyde (PubChem CID 45120078) has the molecular formula C7H4F2O3 and a molecular weight of 174.10 g/mol. Its IUPAC name is 2,3-difluoro-4,5-dihydroxybenzaldehyde.

Molecular Properties

Compound Name2,3-difluoro-4,5-dihydroxybenzaldehyde
PubChem CID45120078
Molecular FormulaC7H4F2O3
Molecular Weight174.10 g/mol
Exact Mass174.01
IUPAC Name2,3-difluoro-4,5-dihydroxybenzaldehyde
SMILESO=Cc1cc(O)c(O)c(F)c1F
InChIInChI=1S/C7H4F2O3/c8-5-3(2-10)1-4(11)7(12)6(5)9/h1-2,11-12H
InChIKeyBPRFVTSMTWMAEZ-UHFFFAOYSA-N
XLogP1.19
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.10
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4,5-dihydroxybenzaldehyde?
The IUPAC name of 2,3-difluoro-4,5-dihydroxybenzaldehyde (CID 45120078) is 2,3-difluoro-4,5-dihydroxybenzaldehyde.
What is the SMILES notation for 2,3-difluoro-4,5-dihydroxybenzaldehyde?
The canonical SMILES for 2,3-difluoro-4,5-dihydroxybenzaldehyde is O=Cc1cc(O)c(O)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4,5-dihydroxybenzaldehyde?
The InChIKey is BPRFVTSMTWMAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F2O3/c8-5-3(2-10)1-4(11)7(12)6(5)9/h1-2,11-12H.
What are the key properties of 2,3-difluoro-4,5-dihydroxybenzaldehyde?
2,3-difluoro-4,5-dihydroxybenzaldehyde has a molecular weight of 174.10 g/mol, XLogP of 1.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4,5-dihydroxybenzaldehyde is sourced from PubChem (CID 45120078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).