(1E)-2,2,3,3,4,4,4-heptafluoro-1-[(1S,4R)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]butan-1-olate

C12H10F7O2- — CID 101189497

IUPAC(1E)-2,2,3,3,4,4,4-heptafluoro-1-[(1S,4R)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]butan-1-olate
SMILESC[C@@]12CC[C@@H](C1)/C(=C(\[O-])C(F)(F)C(F)(F)C(F)(F)F)C2=O
InChIInChI=1S/C12H11F7O2/c1-9-3-2-5(4-9)6(7(9)20)8(21)10(13,14)11(15,16)12(17,18)19/h5,21H,2-4H2,1H3/p-1/b8-6+/t5-,9+/m0/s1
InChIKeyZPUPLOFHXXAXHO-PZHMJBQLSA-M
MW319.20 g/mol
LogP2.82
Rot. Bonds2

About (1E)-2,2,3,3,4,4,4-heptafluoro-1-[(1S,4R)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]butan-1-olate

(1E)-2,2,3,3,4,4,4-heptafluoro-1-[(1S,4R)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]butan-1-olate (PubChem CID 101189497) has the molecular formula C12H10F7O2- and a molecular weight of 319.20 g/mol. Its IUPAC name is (1E)-2,2,3,3,4,4,4-heptafluoro-1-[(1S,4R)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]butan-1-olate.

Molecular Properties

Compound Name(1E)-2,2,3,3,4,4,4-heptafluoro-1-[(1S,4R)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]butan-1-olate
PubChem CID101189497
Molecular FormulaC12H10F7O2-
Molecular Weight319.20 g/mol
Exact Mass319.06
IUPAC Name(1E)-2,2,3,3,4,4,4-heptafluoro-1-[(1S,4R)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]butan-1-olate
SMILESC[C@@]12CC[C@@H](C1)/C(=C(\[O-])C(F)(F)C(F)(F)C(F)(F)F)C2=O
InChIInChI=1S/C12H11F7O2/c1-9-3-2-5(4-9)6(7(9)20)8(21)10(13,14)11(15,16)12(17,18)19/h5,21H,2-4H2,1H3/p-1/b8-6+/t5-,9+/m0/s1
InChIKeyZPUPLOFHXXAXHO-PZHMJBQLSA-M
XLogP2.82
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (1E)-2,2,3,3,4,4,4-heptafluoro-1-[(1S,4R)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]butan-1-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1E)-2,2,3,3,4,4,4-heptafluoro-1-[(1S,4R)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]butan-1-olate?
The IUPAC name of (1E)-2,2,3,3,4,4,4-heptafluoro-1-[(1S,4R)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]butan-1-olate (CID 101189497) is (1E)-2,2,3,3,4,4,4-heptafluoro-1-[(1S,4R)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]butan-1-olate.
What is the SMILES notation for (1E)-2,2,3,3,4,4,4-heptafluoro-1-[(1S,4R)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]butan-1-olate?
The canonical SMILES for (1E)-2,2,3,3,4,4,4-heptafluoro-1-[(1S,4R)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]butan-1-olate is C[C@@]12CC[C@@H](C1)/C(=C(\[O-])C(F)(F)C(F)(F)C(F)(F)F)C2=O.
What is the InChIKey of (1E)-2,2,3,3,4,4,4-heptafluoro-1-[(1S,4R)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]butan-1-olate?
The InChIKey is ZPUPLOFHXXAXHO-PZHMJBQLSA-M. The full InChI is InChI=1S/C12H11F7O2/c1-9-3-2-5(4-9)6(7(9)20)8(21)10(13,14)11(15,16)12(17,18)19/h5,21H,2-4H2,1H3/p-1/b8-6+/t5-,9+/m0/s1.
What are the key properties of (1E)-2,2,3,3,4,4,4-heptafluoro-1-[(1S,4R)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]butan-1-olate?
(1E)-2,2,3,3,4,4,4-heptafluoro-1-[(1S,4R)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]butan-1-olate has a molecular weight of 319.20 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2,2,3,3,4,4,4-heptafluoro-1-[(1S,4R)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]butan-1-olate is sourced from PubChem (CID 101189497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).