1,3,4,5,6,8-hexafluoronaphthalene-2,7-dicarboxylic acid

C12H2F6O4 — CID 139985877

IUPAC1,3,4,5,6,8-hexafluoronaphthalene-2,7-dicarboxylic acid
SMILESO=C(O)c1c(F)c(F)c2c(F)c(F)c(C(=O)O)c(F)c2c1F
InChIInChI=1S/C12H2F6O4/c13-5-1-2(7(15)9(17)3(5)11(19)20)8(16)10(18)4(6(1)14)12(21)22/h(H,19,20)(H,21,22)
InChIKeyFGONLTJVCFKNQB-UHFFFAOYSA-N
MW324.13 g/mol
LogP3.07
Rot. Bonds2

About 1,3,4,5,6,8-hexafluoronaphthalene-2,7-dicarboxylic acid

1,3,4,5,6,8-hexafluoronaphthalene-2,7-dicarboxylic acid (PubChem CID 139985877) has the molecular formula C12H2F6O4 and a molecular weight of 324.13 g/mol. Its IUPAC name is 1,3,4,5,6,8-hexafluoronaphthalene-2,7-dicarboxylic acid.

Molecular Properties

Compound Name1,3,4,5,6,8-hexafluoronaphthalene-2,7-dicarboxylic acid
PubChem CID139985877
Molecular FormulaC12H2F6O4
Molecular Weight324.13 g/mol
Exact Mass323.99
IUPAC Name1,3,4,5,6,8-hexafluoronaphthalene-2,7-dicarboxylic acid
SMILESO=C(O)c1c(F)c(F)c2c(F)c(F)c(C(=O)O)c(F)c2c1F
InChIInChI=1S/C12H2F6O4/c13-5-1-2(7(15)9(17)3(5)11(19)20)8(16)10(18)4(6(1)14)12(21)22/h(H,19,20)(H,21,22)
InChIKeyFGONLTJVCFKNQB-UHFFFAOYSA-N
XLogP3.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,6,8-hexafluoronaphthalene-2,7-dicarboxylic acid?
The IUPAC name of 1,3,4,5,6,8-hexafluoronaphthalene-2,7-dicarboxylic acid (CID 139985877) is 1,3,4,5,6,8-hexafluoronaphthalene-2,7-dicarboxylic acid.
What is the SMILES notation for 1,3,4,5,6,8-hexafluoronaphthalene-2,7-dicarboxylic acid?
The canonical SMILES for 1,3,4,5,6,8-hexafluoronaphthalene-2,7-dicarboxylic acid is O=C(O)c1c(F)c(F)c2c(F)c(F)c(C(=O)O)c(F)c2c1F.
What is the InChIKey of 1,3,4,5,6,8-hexafluoronaphthalene-2,7-dicarboxylic acid?
The InChIKey is FGONLTJVCFKNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2F6O4/c13-5-1-2(7(15)9(17)3(5)11(19)20)8(16)10(18)4(6(1)14)12(21)22/h(H,19,20)(H,21,22).
What are the key properties of 1,3,4,5,6,8-hexafluoronaphthalene-2,7-dicarboxylic acid?
1,3,4,5,6,8-hexafluoronaphthalene-2,7-dicarboxylic acid has a molecular weight of 324.13 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5,6,8-hexafluoronaphthalene-2,7-dicarboxylic acid is sourced from PubChem (CID 139985877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).