ethane;2,3,5,6-tetrafluoroterephthalic acid

C12H14F4O4 — CID 142538632

IUPACethane;2,3,5,6-tetrafluoroterephthalic acid
SMILESCC.CC.O=C(O)c1c(F)c(F)c(C(=O)O)c(F)c1F
InChIInChI=1S/C8H2F4O4.2C2H6/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16;2*1-2/h(H,13,14)(H,15,16);2*1-2H3
InChIKeyJHRPEHNQLCITGF-UHFFFAOYSA-N
MW298.23 g/mol
LogP3.69
Rot. Bonds2

About ethane;2,3,5,6-tetrafluoroterephthalic acid

ethane;2,3,5,6-tetrafluoroterephthalic acid (PubChem CID 142538632) has the molecular formula C12H14F4O4 and a molecular weight of 298.23 g/mol. Its IUPAC name is ethane;2,3,5,6-tetrafluoroterephthalic acid.

Molecular Properties

Compound Nameethane;2,3,5,6-tetrafluoroterephthalic acid
PubChem CID142538632
Molecular FormulaC12H14F4O4
Molecular Weight298.23 g/mol
Exact Mass298.08
IUPAC Nameethane;2,3,5,6-tetrafluoroterephthalic acid
SMILESCC.CC.O=C(O)c1c(F)c(F)c(C(=O)O)c(F)c1F
InChIInChI=1S/C8H2F4O4.2C2H6/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16;2*1-2/h(H,13,14)(H,15,16);2*1-2H3
InChIKeyJHRPEHNQLCITGF-UHFFFAOYSA-N
XLogP3.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 53.69
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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Related Compounds

2,3,4,5,6-pentafluoro(13C)benzoic acid
CID 171380486
1,3,4,5,6,8-hexafluoronaphthalene-2,7-dicarboxylic acid
CID 139985877
alumane;2,3,4,5,6-pentafluorobenzoic acid
CID 175014450
cadmium;bis(2,3,4,5,6-pentafluorobenzoic acid)
CID 135046490
magnesium;2,3,4,5,6-pentafluorobenzoic acid;chloride
CID 173268158
mercury;3,4,5,6-tetrafluorophthalic acid
CID 87844638
2-chloro-3,5,6-trifluoroterephthalic acid
CID 87123234
2,6-difluoro-3,4,5-trihydroxybenzoic acid
CID 45092987
2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzoic acid
CID 2776796
2,4,5-trifluoro-6-sulfanylbenzene-1,3-dicarboxylic acid
CID 14204942
2,4-difluoro-3,5,6-trimethylbenzoic acid;ethane
CID 142110542
2,3,4,5-tetrafluoro-6-formylbenzoic acid
CID 89331543

Frequently Asked Questions

What is the IUPAC name of ethane;2,3,5,6-tetrafluoroterephthalic acid?
The IUPAC name of ethane;2,3,5,6-tetrafluoroterephthalic acid (CID 142538632) is ethane;2,3,5,6-tetrafluoroterephthalic acid.
What is the SMILES notation for ethane;2,3,5,6-tetrafluoroterephthalic acid?
The canonical SMILES for ethane;2,3,5,6-tetrafluoroterephthalic acid is CC.CC.O=C(O)c1c(F)c(F)c(C(=O)O)c(F)c1F.
What is the InChIKey of ethane;2,3,5,6-tetrafluoroterephthalic acid?
The InChIKey is JHRPEHNQLCITGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F4O4.2C2H6/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16;2*1-2/h(H,13,14)(H,15,16);2*1-2H3.
What are the key properties of ethane;2,3,5,6-tetrafluoroterephthalic acid?
ethane;2,3,5,6-tetrafluoroterephthalic acid has a molecular weight of 298.23 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,3,5,6-tetrafluoroterephthalic acid is sourced from PubChem (CID 142538632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).