bis(2-fluoroprop-2-enoyloxy)boranyl 2-fluoroprop-2-enoate;[2-methylprop-2-enoyloxy-[2-(trifluoromethyl)prop-2-enoyloxy]boranyl] 2-(trifluoromethyl)prop-2-enoate

C21H15B2F9O12 — CID 123536496

IUPACbis(2-fluoroprop-2-enoyloxy)boranyl 2-fluoroprop-2-enoate;[2-methylprop-2-enoyloxy-[2-(trifluoromethyl)prop-2-enoyloxy]boranyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C)C(=O)OB(OC(=O)C(=C)C(F)(F)F)OC(=O)C(=C)C(F)(F)F.C=C(F)C(=O)OB(OC(=O)C(=C)F)OC(=O)C(=C)F
InChIInChI=1S/C12H9BF6O6.C9H6BF3O6/c1-5(2)8(20)23-13(24-9(21)6(3)11(14,15)16)25-10(22)7(4)12(17,18)19;1-4(11)7(14)17-10(18-8(15)5(2)12)19-9(16)6(3)13/h1,3-4H2,2H3;1-3H2
InChIKeyWKRXRGPBAWDKPE-UHFFFAOYSA-N
MW651.95 g/mol
LogP3.46
Rot. Bonds12

About bis(2-fluoroprop-2-enoyloxy)boranyl 2-fluoroprop-2-enoate;[2-methylprop-2-enoyloxy-[2-(trifluoromethyl)prop-2-enoyloxy]boranyl] 2-(trifluoromethyl)prop-2-enoate

bis(2-fluoroprop-2-enoyloxy)boranyl 2-fluoroprop-2-enoate;[2-methylprop-2-enoyloxy-[2-(trifluoromethyl)prop-2-enoyloxy]boranyl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 123536496) has the molecular formula C21H15B2F9O12 and a molecular weight of 651.95 g/mol. Its IUPAC name is bis(2-fluoroprop-2-enoyloxy)boranyl 2-fluoroprop-2-enoate;[2-methylprop-2-enoyloxy-[2-(trifluoromethyl)prop-2-enoyloxy]boranyl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Namebis(2-fluoroprop-2-enoyloxy)boranyl 2-fluoroprop-2-enoate;[2-methylprop-2-enoyloxy-[2-(trifluoromethyl)prop-2-enoyloxy]boranyl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID123536496
Molecular FormulaC21H15B2F9O12
Molecular Weight651.95 g/mol
Exact Mass652.06
IUPAC Namebis(2-fluoroprop-2-enoyloxy)boranyl 2-fluoroprop-2-enoate;[2-methylprop-2-enoyloxy-[2-(trifluoromethyl)prop-2-enoyloxy]boranyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C)C(=O)OB(OC(=O)C(=C)C(F)(F)F)OC(=O)C(=C)C(F)(F)F.C=C(F)C(=O)OB(OC(=O)C(=C)F)OC(=O)C(=C)F
InChIInChI=1S/C12H9BF6O6.C9H6BF3O6/c1-5(2)8(20)23-13(24-9(21)6(3)11(14,15)16)25-10(22)7(4)12(17,18)19;1-4(11)7(14)17-10(18-8(15)5(2)12)19-9(16)6(3)13/h1,3-4H2,2H3;1-3H2
InChIKeyWKRXRGPBAWDKPE-UHFFFAOYSA-N
XLogP3.46
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.95
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-fluoroprop-2-enoyloxy)boranyl 2-fluoroprop-2-enoate;[2-methylprop-2-enoyloxy-[2-(trifluoromethyl)prop-2-enoyloxy]boranyl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of bis(2-fluoroprop-2-enoyloxy)boranyl 2-fluoroprop-2-enoate;[2-methylprop-2-enoyloxy-[2-(trifluoromethyl)prop-2-enoyloxy]boranyl] 2-(trifluoromethyl)prop-2-enoate (CID 123536496) is bis(2-fluoroprop-2-enoyloxy)boranyl 2-fluoroprop-2-enoate;[2-methylprop-2-enoyloxy-[2-(trifluoromethyl)prop-2-enoyloxy]boranyl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for bis(2-fluoroprop-2-enoyloxy)boranyl 2-fluoroprop-2-enoate;[2-methylprop-2-enoyloxy-[2-(trifluoromethyl)prop-2-enoyloxy]boranyl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for bis(2-fluoroprop-2-enoyloxy)boranyl 2-fluoroprop-2-enoate;[2-methylprop-2-enoyloxy-[2-(trifluoromethyl)prop-2-enoyloxy]boranyl] 2-(trifluoromethyl)prop-2-enoate is C=C(C)C(=O)OB(OC(=O)C(=C)C(F)(F)F)OC(=O)C(=C)C(F)(F)F.C=C(F)C(=O)OB(OC(=O)C(=C)F)OC(=O)C(=C)F.
What is the InChIKey of bis(2-fluoroprop-2-enoyloxy)boranyl 2-fluoroprop-2-enoate;[2-methylprop-2-enoyloxy-[2-(trifluoromethyl)prop-2-enoyloxy]boranyl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is WKRXRGPBAWDKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BF6O6.C9H6BF3O6/c1-5(2)8(20)23-13(24-9(21)6(3)11(14,15)16)25-10(22)7(4)12(17,18)19;1-4(11)7(14)17-10(18-8(15)5(2)12)19-9(16)6(3)13/h1,3-4H2,2H3;1-3H2.
What are the key properties of bis(2-fluoroprop-2-enoyloxy)boranyl 2-fluoroprop-2-enoate;[2-methylprop-2-enoyloxy-[2-(trifluoromethyl)prop-2-enoyloxy]boranyl] 2-(trifluoromethyl)prop-2-enoate?
bis(2-fluoroprop-2-enoyloxy)boranyl 2-fluoroprop-2-enoate;[2-methylprop-2-enoyloxy-[2-(trifluoromethyl)prop-2-enoyloxy]boranyl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 651.95 g/mol, XLogP of 3.46, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-fluoroprop-2-enoyloxy)boranyl 2-fluoroprop-2-enoate;[2-methylprop-2-enoyloxy-[2-(trifluoromethyl)prop-2-enoyloxy]boranyl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 123536496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).