6-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)cyclohexa-1,3-diene-1,2-dicarboxylic acid

C11H6F6O4 — CID 22107565

IUPAC6-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)cyclohexa-1,3-diene-1,2-dicarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)C(=C(C(F)(F)F)C(F)(F)F)CC=C1
InChIInChI=1S/C11H6F6O4/c12-10(13,14)7(11(15,16)17)4-2-1-3-5(8(18)19)6(4)9(20)21/h1,3H,2H2,(H,18,19)(H,20,21)
InChIKeyNRGRSLDYQDQMIJ-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.83
Rot. Bonds2

About 6-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)cyclohexa-1,3-diene-1,2-dicarboxylic acid

6-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)cyclohexa-1,3-diene-1,2-dicarboxylic acid (PubChem CID 22107565) has the molecular formula C11H6F6O4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 6-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)cyclohexa-1,3-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name6-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)cyclohexa-1,3-diene-1,2-dicarboxylic acid
PubChem CID22107565
Molecular FormulaC11H6F6O4
Molecular Weight316.15 g/mol
Exact Mass316.02
IUPAC Name6-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)cyclohexa-1,3-diene-1,2-dicarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)C(=C(C(F)(F)F)C(F)(F)F)CC=C1
InChIInChI=1S/C11H6F6O4/c12-10(13,14)7(11(15,16)17)4-2-1-3-5(8(18)19)6(4)9(20)21/h1,3H,2H2,(H,18,19)(H,20,21)
InChIKeyNRGRSLDYQDQMIJ-UHFFFAOYSA-N
XLogP2.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)cyclohexa-1,3-diene-1,2-dicarboxylic acid?
The IUPAC name of 6-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)cyclohexa-1,3-diene-1,2-dicarboxylic acid (CID 22107565) is 6-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)cyclohexa-1,3-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 6-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)cyclohexa-1,3-diene-1,2-dicarboxylic acid?
The canonical SMILES for 6-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)cyclohexa-1,3-diene-1,2-dicarboxylic acid is O=C(O)C1=C(C(=O)O)C(=C(C(F)(F)F)C(F)(F)F)CC=C1.
What is the InChIKey of 6-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)cyclohexa-1,3-diene-1,2-dicarboxylic acid?
The InChIKey is NRGRSLDYQDQMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F6O4/c12-10(13,14)7(11(15,16)17)4-2-1-3-5(8(18)19)6(4)9(20)21/h1,3H,2H2,(H,18,19)(H,20,21).
What are the key properties of 6-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)cyclohexa-1,3-diene-1,2-dicarboxylic acid?
6-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)cyclohexa-1,3-diene-1,2-dicarboxylic acid has a molecular weight of 316.15 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)cyclohexa-1,3-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 22107565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).