2,3-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)but-2-enedioic acid

C10H4F12O4 — CID 54050058

IUPAC2,3-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)but-2-enedioic acid
SMILESO=C(O)C(=C(C(=O)O)C(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H4F12O4/c11-7(12,13)3(8(14,15)16)1(5(23)24)2(6(25)26)4(9(17,18)19)10(20,21)22/h3-4H,(H,23,24)(H,25,26)
InChIKeyLSFYELMZVHZKKQ-UHFFFAOYSA-N
MW416.11 g/mol
LogP3.93
Rot. Bonds4

About 2,3-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)but-2-enedioic acid

2,3-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)but-2-enedioic acid (PubChem CID 54050058) has the molecular formula C10H4F12O4 and a molecular weight of 416.11 g/mol. Its IUPAC name is 2,3-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)but-2-enedioic acid.

Molecular Properties

Compound Name2,3-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)but-2-enedioic acid
PubChem CID54050058
Molecular FormulaC10H4F12O4
Molecular Weight416.11 g/mol
Exact Mass415.99
IUPAC Name2,3-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)but-2-enedioic acid
SMILESO=C(O)C(=C(C(=O)O)C(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H4F12O4/c11-7(12,13)3(8(14,15)16)1(5(23)24)2(6(25)26)4(9(17,18)19)10(20,21)22/h3-4H,(H,23,24)(H,25,26)
InChIKeyLSFYELMZVHZKKQ-UHFFFAOYSA-N
XLogP3.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.11
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)but-2-enedioic acid?
The IUPAC name of 2,3-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)but-2-enedioic acid (CID 54050058) is 2,3-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)but-2-enedioic acid.
What is the SMILES notation for 2,3-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)but-2-enedioic acid?
The canonical SMILES for 2,3-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)but-2-enedioic acid is O=C(O)C(=C(C(=O)O)C(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,3-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)but-2-enedioic acid?
The InChIKey is LSFYELMZVHZKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F12O4/c11-7(12,13)3(8(14,15)16)1(5(23)24)2(6(25)26)4(9(17,18)19)10(20,21)22/h3-4H,(H,23,24)(H,25,26).
What are the key properties of 2,3-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)but-2-enedioic acid?
2,3-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)but-2-enedioic acid has a molecular weight of 416.11 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)but-2-enedioic acid is sourced from PubChem (CID 54050058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).