4,5-difluorophthalate

C8H2F2O4-2 — CID 6947827

IUPAC4,5-difluorophthalate
SMILESO=C([O-])c1cc(F)c(F)cc1C(=O)[O-]
InChIInChI=1S/C8H4F2O4/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2H,(H,11,12)(H,13,14)/p-2
InChIKeyFFSBOABNRUJQFW-UHFFFAOYSA-L
MW200.10 g/mol
LogP-1.31
Rot. Bonds2

About 4,5-difluorophthalate

4,5-difluorophthalate (PubChem CID 6947827) has the molecular formula C8H2F2O4-2 and a molecular weight of 200.10 g/mol. Its IUPAC name is 4,5-difluorophthalate.

Molecular Properties

Compound Name4,5-difluorophthalate
PubChem CID6947827
Molecular FormulaC8H2F2O4-2
Molecular Weight200.10 g/mol
Exact Mass199.99
IUPAC Name4,5-difluorophthalate
SMILESO=C([O-])c1cc(F)c(F)cc1C(=O)[O-]
InChIInChI=1S/C8H4F2O4/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2H,(H,11,12)(H,13,14)/p-2
InChIKeyFFSBOABNRUJQFW-UHFFFAOYSA-L
XLogP-1.31
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.10
LogP ≤ 5-1.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluorophthalate?
The IUPAC name of 4,5-difluorophthalate (CID 6947827) is 4,5-difluorophthalate.
What is the SMILES notation for 4,5-difluorophthalate?
The canonical SMILES for 4,5-difluorophthalate is O=C([O-])c1cc(F)c(F)cc1C(=O)[O-].
What is the InChIKey of 4,5-difluorophthalate?
The InChIKey is FFSBOABNRUJQFW-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H4F2O4/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2H,(H,11,12)(H,13,14)/p-2.
What are the key properties of 4,5-difluorophthalate?
4,5-difluorophthalate has a molecular weight of 200.10 g/mol, XLogP of -1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluorophthalate is sourced from PubChem (CID 6947827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).