bis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate;(2,3,4,5,6-pentafluorophenyl) 2-methylprop-2-enoate

C19H13F11O6 — CID 135222150

IUPACbis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate;(2,3,4,5,6-pentafluorophenyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.C=C(CC(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F
InChIInChI=1S/C10H5F5O2.C9H8F6O4/c1-3(2)10(16)17-9-7(14)5(12)4(11)6(13)8(9)15;1-5(7(17)19-4-9(13,14)15)2-6(16)18-3-8(10,11)12/h1H2,2H3;1-4H2
InChIKeyCBDNQJNMYMGCCG-UHFFFAOYSA-N
MW546.29 g/mol
LogP5.01
Rot. Bonds7

About bis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate;(2,3,4,5,6-pentafluorophenyl) 2-methylprop-2-enoate

bis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate;(2,3,4,5,6-pentafluorophenyl) 2-methylprop-2-enoate (PubChem CID 135222150) has the molecular formula C19H13F11O6 and a molecular weight of 546.29 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate;(2,3,4,5,6-pentafluorophenyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate;(2,3,4,5,6-pentafluorophenyl) 2-methylprop-2-enoate
PubChem CID135222150
Molecular FormulaC19H13F11O6
Molecular Weight546.29 g/mol
Exact Mass546.05
IUPAC Namebis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate;(2,3,4,5,6-pentafluorophenyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.C=C(CC(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F
InChIInChI=1S/C10H5F5O2.C9H8F6O4/c1-3(2)10(16)17-9-7(14)5(12)4(11)6(13)8(9)15;1-5(7(17)19-4-9(13,14)15)2-6(16)18-3-8(10,11)12/h1H2,2H3;1-4H2
InChIKeyCBDNQJNMYMGCCG-UHFFFAOYSA-N
XLogP5.01
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.29
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate;(2,3,4,5,6-pentafluorophenyl) 2-methylprop-2-enoate?
The IUPAC name of bis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate;(2,3,4,5,6-pentafluorophenyl) 2-methylprop-2-enoate (CID 135222150) is bis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate;(2,3,4,5,6-pentafluorophenyl) 2-methylprop-2-enoate.
What is the SMILES notation for bis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate;(2,3,4,5,6-pentafluorophenyl) 2-methylprop-2-enoate?
The canonical SMILES for bis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate;(2,3,4,5,6-pentafluorophenyl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.C=C(CC(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate;(2,3,4,5,6-pentafluorophenyl) 2-methylprop-2-enoate?
The InChIKey is CBDNQJNMYMGCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F5O2.C9H8F6O4/c1-3(2)10(16)17-9-7(14)5(12)4(11)6(13)8(9)15;1-5(7(17)19-4-9(13,14)15)2-6(16)18-3-8(10,11)12/h1H2,2H3;1-4H2.
What are the key properties of bis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate;(2,3,4,5,6-pentafluorophenyl) 2-methylprop-2-enoate?
bis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate;(2,3,4,5,6-pentafluorophenyl) 2-methylprop-2-enoate has a molecular weight of 546.29 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate;(2,3,4,5,6-pentafluorophenyl) 2-methylprop-2-enoate is sourced from PubChem (CID 135222150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).