1,1,2,2,2-pentafluoroethyl 3,3-difluoro-2-(1-fluoroethylidene)heptanoate

C11H12F8O2 — CID 91290223

IUPAC1,1,2,2,2-pentafluoroethyl 3,3-difluoro-2-(1-fluoroethylidene)heptanoate
SMILESCCCCC(F)(F)C(C(=O)OC(F)(F)C(F)(F)F)=C(C)F
InChIInChI=1S/C11H12F8O2/c1-3-4-5-9(13,14)7(6(2)12)8(20)21-11(18,19)10(15,16)17/h3-5H2,1-2H3
InChIKeyWWBLULIJWIVBKR-UHFFFAOYSA-N
MW328.20 g/mol
LogP4.75
Rot. Bonds6

About 1,1,2,2,2-pentafluoroethyl 3,3-difluoro-2-(1-fluoroethylidene)heptanoate

1,1,2,2,2-pentafluoroethyl 3,3-difluoro-2-(1-fluoroethylidene)heptanoate (PubChem CID 91290223) has the molecular formula C11H12F8O2 and a molecular weight of 328.20 g/mol. Its IUPAC name is 1,1,2,2,2-pentafluoroethyl 3,3-difluoro-2-(1-fluoroethylidene)heptanoate.

Molecular Properties

Compound Name1,1,2,2,2-pentafluoroethyl 3,3-difluoro-2-(1-fluoroethylidene)heptanoate
PubChem CID91290223
Molecular FormulaC11H12F8O2
Molecular Weight328.20 g/mol
Exact Mass328.07
IUPAC Name1,1,2,2,2-pentafluoroethyl 3,3-difluoro-2-(1-fluoroethylidene)heptanoate
SMILESCCCCC(F)(F)C(C(=O)OC(F)(F)C(F)(F)F)=C(C)F
InChIInChI=1S/C11H12F8O2/c1-3-4-5-9(13,14)7(6(2)12)8(20)21-11(18,19)10(15,16)17/h3-5H2,1-2H3
InChIKeyWWBLULIJWIVBKR-UHFFFAOYSA-N
XLogP4.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,2-pentafluoroethyl 3,3-difluoro-2-(1-fluoroethylidene)heptanoate?
The IUPAC name of 1,1,2,2,2-pentafluoroethyl 3,3-difluoro-2-(1-fluoroethylidene)heptanoate (CID 91290223) is 1,1,2,2,2-pentafluoroethyl 3,3-difluoro-2-(1-fluoroethylidene)heptanoate.
What is the SMILES notation for 1,1,2,2,2-pentafluoroethyl 3,3-difluoro-2-(1-fluoroethylidene)heptanoate?
The canonical SMILES for 1,1,2,2,2-pentafluoroethyl 3,3-difluoro-2-(1-fluoroethylidene)heptanoate is CCCCC(F)(F)C(C(=O)OC(F)(F)C(F)(F)F)=C(C)F.
What is the InChIKey of 1,1,2,2,2-pentafluoroethyl 3,3-difluoro-2-(1-fluoroethylidene)heptanoate?
The InChIKey is WWBLULIJWIVBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F8O2/c1-3-4-5-9(13,14)7(6(2)12)8(20)21-11(18,19)10(15,16)17/h3-5H2,1-2H3.
What are the key properties of 1,1,2,2,2-pentafluoroethyl 3,3-difluoro-2-(1-fluoroethylidene)heptanoate?
1,1,2,2,2-pentafluoroethyl 3,3-difluoro-2-(1-fluoroethylidene)heptanoate has a molecular weight of 328.20 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,2-pentafluoroethyl 3,3-difluoro-2-(1-fluoroethylidene)heptanoate is sourced from PubChem (CID 91290223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).