3,4,5,6-tetrafluorobenzene-1,2-diol

C6H2F4O2 — CID 2778870

IUPAC3,4,5,6-tetrafluorobenzene-1,2-diol
SMILESOc1c(O)c(F)c(F)c(F)c1F
InChIInChI=1S/C6H2F4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H
InChIKeyAQSZAISVBFUJQG-UHFFFAOYSA-N
MW182.07 g/mol
LogP1.65
Rot. Bonds

About 3,4,5,6-tetrafluorobenzene-1,2-diol

3,4,5,6-tetrafluorobenzene-1,2-diol (PubChem CID 2778870) has the molecular formula C6H2F4O2 and a molecular weight of 182.07 g/mol. Its IUPAC name is 3,4,5,6-tetrafluorobenzene-1,2-diol.

Molecular Properties

Compound Name3,4,5,6-tetrafluorobenzene-1,2-diol
PubChem CID2778870
Molecular FormulaC6H2F4O2
Molecular Weight182.07 g/mol
Exact Mass182.00
IUPAC Name3,4,5,6-tetrafluorobenzene-1,2-diol
SMILESOc1c(O)c(F)c(F)c(F)c1F
InChIInChI=1S/C6H2F4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H
InChIKeyAQSZAISVBFUJQG-UHFFFAOYSA-N
XLogP1.65
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.07
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrafluorobenzene-1,2-diol?
The IUPAC name of 3,4,5,6-tetrafluorobenzene-1,2-diol (CID 2778870) is 3,4,5,6-tetrafluorobenzene-1,2-diol.
What is the SMILES notation for 3,4,5,6-tetrafluorobenzene-1,2-diol?
The canonical SMILES for 3,4,5,6-tetrafluorobenzene-1,2-diol is Oc1c(O)c(F)c(F)c(F)c1F.
What is the InChIKey of 3,4,5,6-tetrafluorobenzene-1,2-diol?
The InChIKey is AQSZAISVBFUJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H.
What are the key properties of 3,4,5,6-tetrafluorobenzene-1,2-diol?
3,4,5,6-tetrafluorobenzene-1,2-diol has a molecular weight of 182.07 g/mol, XLogP of 1.65, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrafluorobenzene-1,2-diol is sourced from PubChem (CID 2778870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).