8-(difluoromethylidene)-2,3,4,5-tetrafluorobicyclo[4.2.0]octa-1(6),2,4-triene-7,7-dicarboxylic acid

C11H2F6O4 — CID 162516906

IUPAC8-(difluoromethylidene)-2,3,4,5-tetrafluorobicyclo[4.2.0]octa-1(6),2,4-triene-7,7-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)C(=C(F)F)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C11H2F6O4/c12-4-1-2(5(13)7(15)6(4)14)11(9(18)19,10(20)21)3(1)8(16)17/h(H,18,19)(H,20,21)
InChIKeyGNQRXLQSJCHAPW-UHFFFAOYSA-N
MW312.12 g/mol
LogP2.27
Rot. Bonds2

About 8-(difluoromethylidene)-2,3,4,5-tetrafluorobicyclo[4.2.0]octa-1(6),2,4-triene-7,7-dicarboxylic acid

8-(difluoromethylidene)-2,3,4,5-tetrafluorobicyclo[4.2.0]octa-1(6),2,4-triene-7,7-dicarboxylic acid (PubChem CID 162516906) has the molecular formula C11H2F6O4 and a molecular weight of 312.12 g/mol. Its IUPAC name is 8-(difluoromethylidene)-2,3,4,5-tetrafluorobicyclo[4.2.0]octa-1(6),2,4-triene-7,7-dicarboxylic acid.

Molecular Properties

Compound Name8-(difluoromethylidene)-2,3,4,5-tetrafluorobicyclo[4.2.0]octa-1(6),2,4-triene-7,7-dicarboxylic acid
PubChem CID162516906
Molecular FormulaC11H2F6O4
Molecular Weight312.12 g/mol
Exact Mass311.99
IUPAC Name8-(difluoromethylidene)-2,3,4,5-tetrafluorobicyclo[4.2.0]octa-1(6),2,4-triene-7,7-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)C(=C(F)F)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C11H2F6O4/c12-4-1-2(5(13)7(15)6(4)14)11(9(18)19,10(20)21)3(1)8(16)17/h(H,18,19)(H,20,21)
InChIKeyGNQRXLQSJCHAPW-UHFFFAOYSA-N
XLogP2.27
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,3,4,5,6-Pentafluorophenyl)propanedioic acid
CID 21839541
1-(2,3,4,5,6-Pentafluorophenyl)cyclobutane-1-carboxylic acid
CID 83412497
2-(Trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]propanedioic acid
CID 87557762
4-Fluorobicyclo[4.2.0]octa-1(6),2,4-triene-7,7-dicarboxylic acid
CID 134306760
2,2-Bis(2,3,4,5,6-pentafluorophenyl)propanedioic acid
CID 150314160
2,3,3,4,4,5,5,6,6,7,7,8,8,8-Tetradecafluoro-2-(2,3,4,5,6-pentafluorophenyl)octanoic acid
CID 172715045
2,2-Difluoro-2-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetic acid
CID 176549579
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Pentadecafluoro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-2-(2,3,4,5,6-pentafluorophenyl)nonanoic acid
CID 177727499
3,3,4,4,5,5,5-Heptafluoro-2-(2,3,4,5,6-pentafluorophenyl)-2-(trifluoromethyl)pentanoic acid
CID 177732125
2-(3,4,5,7,7,8,8-Heptafluoro-2-bicyclo[4.2.0]octa-1,3,5-trienyl)acetic acid
CID 125483910
2-(2,4,5,7,7,8,8-Heptafluoro-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)acetic acid
CID 125484051

Frequently Asked Questions

What is the IUPAC name of 8-(difluoromethylidene)-2,3,4,5-tetrafluorobicyclo[4.2.0]octa-1(6),2,4-triene-7,7-dicarboxylic acid?
The IUPAC name of 8-(difluoromethylidene)-2,3,4,5-tetrafluorobicyclo[4.2.0]octa-1(6),2,4-triene-7,7-dicarboxylic acid (CID 162516906) is 8-(difluoromethylidene)-2,3,4,5-tetrafluorobicyclo[4.2.0]octa-1(6),2,4-triene-7,7-dicarboxylic acid.
What is the SMILES notation for 8-(difluoromethylidene)-2,3,4,5-tetrafluorobicyclo[4.2.0]octa-1(6),2,4-triene-7,7-dicarboxylic acid?
The canonical SMILES for 8-(difluoromethylidene)-2,3,4,5-tetrafluorobicyclo[4.2.0]octa-1(6),2,4-triene-7,7-dicarboxylic acid is O=C(O)C1(C(=O)O)C(=C(F)F)c2c(F)c(F)c(F)c(F)c21.
What is the InChIKey of 8-(difluoromethylidene)-2,3,4,5-tetrafluorobicyclo[4.2.0]octa-1(6),2,4-triene-7,7-dicarboxylic acid?
The InChIKey is GNQRXLQSJCHAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H2F6O4/c12-4-1-2(5(13)7(15)6(4)14)11(9(18)19,10(20)21)3(1)8(16)17/h(H,18,19)(H,20,21).
What are the key properties of 8-(difluoromethylidene)-2,3,4,5-tetrafluorobicyclo[4.2.0]octa-1(6),2,4-triene-7,7-dicarboxylic acid?
8-(difluoromethylidene)-2,3,4,5-tetrafluorobicyclo[4.2.0]octa-1(6),2,4-triene-7,7-dicarboxylic acid has a molecular weight of 312.12 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(difluoromethylidene)-2,3,4,5-tetrafluorobicyclo[4.2.0]octa-1(6),2,4-triene-7,7-dicarboxylic acid is sourced from PubChem (CID 162516906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).