2,2-bis(2,3,4,5,6-pentafluorophenyl)propanedioic acid

C15H2F10O4 — CID 150314160

IUPAC2,2-bis(2,3,4,5,6-pentafluorophenyl)propanedioic acid
SMILESO=C(O)C(C(=O)O)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H2F10O4/c16-3-1(4(17)8(21)11(24)7(3)20)15(13(26)27,14(28)29)2-5(18)9(22)12(25)10(23)6(2)19/h(H,26,27)(H,28,29)
InChIKeyGMGCRDLOZSNXPR-UHFFFAOYSA-N
MW436.16 g/mol
LogP3.53
Rot. Bonds4

About 2,2-bis(2,3,4,5,6-pentafluorophenyl)propanedioic acid

2,2-bis(2,3,4,5,6-pentafluorophenyl)propanedioic acid (PubChem CID 150314160) has the molecular formula C15H2F10O4 and a molecular weight of 436.16 g/mol. Its IUPAC name is 2,2-bis(2,3,4,5,6-pentafluorophenyl)propanedioic acid.

Molecular Properties

Compound Name2,2-bis(2,3,4,5,6-pentafluorophenyl)propanedioic acid
PubChem CID150314160
Molecular FormulaC15H2F10O4
Molecular Weight436.16 g/mol
Exact Mass435.98
IUPAC Name2,2-bis(2,3,4,5,6-pentafluorophenyl)propanedioic acid
SMILESO=C(O)C(C(=O)O)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H2F10O4/c16-3-1(4(17)8(21)11(24)7(3)20)15(13(26)27,14(28)29)2-5(18)9(22)12(25)10(23)6(2)19/h(H,26,27)(H,28,29)
InChIKeyGMGCRDLOZSNXPR-UHFFFAOYSA-N
XLogP3.53
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.16
LogP ≤ 53.53
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-Bis(2,3,4,5,6-pentafluorophenyl)acetic acid
CID 12571911
2-(2,3,4,5,6-Pentafluorophenyl)propanedioic acid
CID 21839541
2,2-Bis(4-fluorophenyl)propanedioic acid
CID 57858325
2-Prop-2-enyl-2-(2,3,6-trifluorophenyl)propanedioic acid
CID 70133843
1-(2,3,4,5,6-Pentafluorophenyl)cyclobutane-1-carboxylic acid
CID 83412497
1-(2,3,4,5,6-Pentafluorophenyl)cyclopropane-1-carboxylic acid
CID 83412621
2-Fluoro-2-(2,3,4,5-tetrafluorophenyl)propanedioic acid
CID 88159187
2,2-Bis[(2,3,4,5,6-pentafluorophenyl)methyl]propanedioic acid
CID 88378848
2-[(2,3,4,5,6-Pentafluorophenyl)methyl]propanedioic acid
CID 88692506
2-Fluoro-2-(2,3,4-trifluorophenyl)propanedioic acid
CID 141739564
(2,5-Difluorophenyl)methanetricarboxylic acid
CID 153778115
8-(Difluoromethylidene)-2,3,4,5-tetrafluorobicyclo[4.2.0]octa-1(6),2,4-triene-7,7-dicarboxylic acid
CID 162516906

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2,3,4,5,6-pentafluorophenyl)propanedioic acid?
The IUPAC name of 2,2-bis(2,3,4,5,6-pentafluorophenyl)propanedioic acid (CID 150314160) is 2,2-bis(2,3,4,5,6-pentafluorophenyl)propanedioic acid.
What is the SMILES notation for 2,2-bis(2,3,4,5,6-pentafluorophenyl)propanedioic acid?
The canonical SMILES for 2,2-bis(2,3,4,5,6-pentafluorophenyl)propanedioic acid is O=C(O)C(C(=O)O)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,2-bis(2,3,4,5,6-pentafluorophenyl)propanedioic acid?
The InChIKey is GMGCRDLOZSNXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H2F10O4/c16-3-1(4(17)8(21)11(24)7(3)20)15(13(26)27,14(28)29)2-5(18)9(22)12(25)10(23)6(2)19/h(H,26,27)(H,28,29).
What are the key properties of 2,2-bis(2,3,4,5,6-pentafluorophenyl)propanedioic acid?
2,2-bis(2,3,4,5,6-pentafluorophenyl)propanedioic acid has a molecular weight of 436.16 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2,3,4,5,6-pentafluorophenyl)propanedioic acid is sourced from PubChem (CID 150314160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).