2,2,2-trifluoroethyl 5,5,6,6,6-pentafluoro-2-methylhex-2-enoate

C9H8F8O2 — CID 57232829

IUPAC2,2,2-trifluoroethyl 5,5,6,6,6-pentafluoro-2-methylhex-2-enoate
SMILESCC(=CCC(F)(F)C(F)(F)F)C(=O)OCC(F)(F)F
InChIInChI=1S/C9H8F8O2/c1-5(6(18)19-4-8(12,13)14)2-3-7(10,11)9(15,16)17/h2H,3-4H2,1H3
InChIKeyMCRJJABZUAKFDV-UHFFFAOYSA-N
MW300.15 g/mol
LogP3.63
Rot. Bonds4

About 2,2,2-trifluoroethyl 5,5,6,6,6-pentafluoro-2-methylhex-2-enoate

2,2,2-trifluoroethyl 5,5,6,6,6-pentafluoro-2-methylhex-2-enoate (PubChem CID 57232829) has the molecular formula C9H8F8O2 and a molecular weight of 300.15 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 5,5,6,6,6-pentafluoro-2-methylhex-2-enoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 5,5,6,6,6-pentafluoro-2-methylhex-2-enoate
PubChem CID57232829
Molecular FormulaC9H8F8O2
Molecular Weight300.15 g/mol
Exact Mass300.04
IUPAC Name2,2,2-trifluoroethyl 5,5,6,6,6-pentafluoro-2-methylhex-2-enoate
SMILESCC(=CCC(F)(F)C(F)(F)F)C(=O)OCC(F)(F)F
InChIInChI=1S/C9H8F8O2/c1-5(6(18)19-4-8(12,13)14)2-3-7(10,11)9(15,16)17/h2H,3-4H2,1H3
InChIKeyMCRJJABZUAKFDV-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 53.63
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 2,2,2-trifluoroethyl 5,5,6,6,6-pentafluoro-2-methylhex-2-enoate?
The IUPAC name of 2,2,2-trifluoroethyl 5,5,6,6,6-pentafluoro-2-methylhex-2-enoate (CID 57232829) is 2,2,2-trifluoroethyl 5,5,6,6,6-pentafluoro-2-methylhex-2-enoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 5,5,6,6,6-pentafluoro-2-methylhex-2-enoate?
The canonical SMILES for 2,2,2-trifluoroethyl 5,5,6,6,6-pentafluoro-2-methylhex-2-enoate is CC(=CCC(F)(F)C(F)(F)F)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 5,5,6,6,6-pentafluoro-2-methylhex-2-enoate?
The InChIKey is MCRJJABZUAKFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F8O2/c1-5(6(18)19-4-8(12,13)14)2-3-7(10,11)9(15,16)17/h2H,3-4H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 5,5,6,6,6-pentafluoro-2-methylhex-2-enoate?
2,2,2-trifluoroethyl 5,5,6,6,6-pentafluoro-2-methylhex-2-enoate has a molecular weight of 300.15 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 5,5,6,6,6-pentafluoro-2-methylhex-2-enoate is sourced from PubChem (CID 57232829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).