3,4,5,6,7,8-hexafluoroanthracene-1,2-diol

C14H4F6O2 — CID 22178333

IUPAC3,4,5,6,7,8-hexafluoroanthracene-1,2-diol
SMILESOc1c(F)c(F)c2cc3c(F)c(F)c(F)c(F)c3cc2c1O
InChIInChI=1S/C14H4F6O2/c15-7-3-1-5-6(13(21)14(22)12(20)9(5)17)2-4(3)8(16)11(19)10(7)18/h1-2,21-22H
InChIKeyYABYDCKEQHVEFE-UHFFFAOYSA-N
MW318.17 g/mol
LogP4.24
Rot. Bonds

About 3,4,5,6,7,8-hexafluoroanthracene-1,2-diol

3,4,5,6,7,8-hexafluoroanthracene-1,2-diol (PubChem CID 22178333) has the molecular formula C14H4F6O2 and a molecular weight of 318.17 g/mol. Its IUPAC name is 3,4,5,6,7,8-hexafluoroanthracene-1,2-diol.

Molecular Properties

Compound Name3,4,5,6,7,8-hexafluoroanthracene-1,2-diol
PubChem CID22178333
Molecular FormulaC14H4F6O2
Molecular Weight318.17 g/mol
Exact Mass318.01
IUPAC Name3,4,5,6,7,8-hexafluoroanthracene-1,2-diol
SMILESOc1c(F)c(F)c2cc3c(F)c(F)c(F)c(F)c3cc2c1O
InChIInChI=1S/C14H4F6O2/c15-7-3-1-5-6(13(21)14(22)12(20)9(5)17)2-4(3)8(16)11(19)10(7)18/h1-2,21-22H
InChIKeyYABYDCKEQHVEFE-UHFFFAOYSA-N
XLogP4.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 54.24
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,7,8-hexafluoroanthracene-1,2-diol?
The IUPAC name of 3,4,5,6,7,8-hexafluoroanthracene-1,2-diol (CID 22178333) is 3,4,5,6,7,8-hexafluoroanthracene-1,2-diol.
What is the SMILES notation for 3,4,5,6,7,8-hexafluoroanthracene-1,2-diol?
The canonical SMILES for 3,4,5,6,7,8-hexafluoroanthracene-1,2-diol is Oc1c(F)c(F)c2cc3c(F)c(F)c(F)c(F)c3cc2c1O.
What is the InChIKey of 3,4,5,6,7,8-hexafluoroanthracene-1,2-diol?
The InChIKey is YABYDCKEQHVEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4F6O2/c15-7-3-1-5-6(13(21)14(22)12(20)9(5)17)2-4(3)8(16)11(19)10(7)18/h1-2,21-22H.
What are the key properties of 3,4,5,6,7,8-hexafluoroanthracene-1,2-diol?
3,4,5,6,7,8-hexafluoroanthracene-1,2-diol has a molecular weight of 318.17 g/mol, XLogP of 4.24, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,7,8-hexafluoroanthracene-1,2-diol is sourced from PubChem (CID 22178333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).