2,2,3,4,4,4-hexafluorobutyl prop-2-enoate

C7H6F6O2 — CID 2774977

IUPAC2,2,3,4,4,4-hexafluorobutyl prop-2-enoate
SMILESC=CC(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C7H6F6O2/c1-2-4(14)15-3-6(9,10)5(8)7(11,12)13/h2,5H,1,3H2
InChIKeyLMVLEDTVXAGBJV-UHFFFAOYSA-N
MW236.11 g/mol
LogP2.25
Rot. Bonds4

About 2,2,3,4,4,4-hexafluorobutyl prop-2-enoate

2,2,3,4,4,4-hexafluorobutyl prop-2-enoate (PubChem CID 2774977) has the molecular formula C7H6F6O2 and a molecular weight of 236.11 g/mol. Its IUPAC name is 2,2,3,4,4,4-hexafluorobutyl prop-2-enoate.

Molecular Properties

Compound Name2,2,3,4,4,4-hexafluorobutyl prop-2-enoate
PubChem CID2774977
Molecular FormulaC7H6F6O2
Molecular Weight236.11 g/mol
Exact Mass236.03
IUPAC Name2,2,3,4,4,4-hexafluorobutyl prop-2-enoate
SMILESC=CC(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C7H6F6O2/c1-2-4(14)15-3-6(9,10)5(8)7(11,12)13/h2,5H,1,3H2
InChIKeyLMVLEDTVXAGBJV-UHFFFAOYSA-N
XLogP2.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.11
LogP ≤ 52.25
H-Bond Donors ≤ 50
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 2,2,3,4,4,4-hexafluorobutyl prop-2-enoate?
The IUPAC name of 2,2,3,4,4,4-hexafluorobutyl prop-2-enoate (CID 2774977) is 2,2,3,4,4,4-hexafluorobutyl prop-2-enoate.
What is the SMILES notation for 2,2,3,4,4,4-hexafluorobutyl prop-2-enoate?
The canonical SMILES for 2,2,3,4,4,4-hexafluorobutyl prop-2-enoate is C=CC(=O)OCC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 2,2,3,4,4,4-hexafluorobutyl prop-2-enoate?
The InChIKey is LMVLEDTVXAGBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F6O2/c1-2-4(14)15-3-6(9,10)5(8)7(11,12)13/h2,5H,1,3H2.
What are the key properties of 2,2,3,4,4,4-hexafluorobutyl prop-2-enoate?
2,2,3,4,4,4-hexafluorobutyl prop-2-enoate has a molecular weight of 236.11 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,4,4,4-hexafluorobutyl prop-2-enoate is sourced from PubChem (CID 2774977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).