2,2,3,4,4,4-hexafluorobutyl 2-methylprop-2-enoate

C8H8F6O2 — CID 549772

IUPAC2,2,3,4,4,4-hexafluorobutyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C8H8F6O2/c1-4(2)5(15)16-3-7(10,11)6(9)8(12,13)14/h6H,1,3H2,2H3
InChIKeyDFVPUWGVOPDJTC-UHFFFAOYSA-N
MW250.14 g/mol
LogP2.64
Rot. Bonds4

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

2,2,3,4,4,4-hexafluorobutyl 2-methylprop-2-enoate (PubChem CID 549772) has the molecular formula C8H8F6O2 and a molecular weight of 250.14 g/mol. Its IUPAC name is 2,2,3,4,4,4-hexafluorobutyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2,2,3,4,4,4-hexafluorobutyl 2-methylprop-2-enoate
PubChem CID549772
Molecular FormulaC8H8F6O2
Molecular Weight250.14 g/mol
Exact Mass250.04
IUPAC Name2,2,3,4,4,4-hexafluorobutyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C8H8F6O2/c1-4(2)5(15)16-3-7(10,11)6(9)8(12,13)14/h6H,1,3H2,2H3
InChIKeyDFVPUWGVOPDJTC-UHFFFAOYSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 52.64
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 2-methylprop-2-enoate?
The IUPAC name of 2,2,3,4,4,4-hexafluorobutyl 2-methylprop-2-enoate (CID 549772) is 2,2,3,4,4,4-hexafluorobutyl 2-methylprop-2-enoate.
What is the SMILES notation for 2,2,3,4,4,4-hexafluorobutyl 2-methylprop-2-enoate?
The canonical SMILES for 2,2,3,4,4,4-hexafluorobutyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 2,2,3,4,4,4-hexafluorobutyl 2-methylprop-2-enoate?
The InChIKey is DFVPUWGVOPDJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F6O2/c1-4(2)5(15)16-3-7(10,11)6(9)8(12,13)14/h6H,1,3H2,2H3.
What are the key properties of 2,2,3,4,4,4-hexafluorobutyl 2-methylprop-2-enoate?
2,2,3,4,4,4-hexafluorobutyl 2-methylprop-2-enoate has a molecular weight of 250.14 g/mol, XLogP of 2.64, 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 2-methylprop-2-enoate is sourced from PubChem (CID 549772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).