tert-butyl 2-(trifluoromethyl)prop-2-enoate;2-ethenoxy-1,1,1-trifluoroethane;1-ethenyl-3,5-bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzene

C28H28F18O3 — CID 157073104

IUPACtert-butyl 2-(trifluoromethyl)prop-2-enoate;2-ethenoxy-1,1,1-trifluoroethane;1-ethenyl-3,5-bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzene
SMILESC=C(C(=O)OC(C)(C)C)C(F)(F)F.C=COCC(F)(F)F.C=Cc1cc(C(C)(C(F)(F)F)C(F)(F)F)cc(C(C)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C16H12F12.C8H11F3O2.C4H5F3O/c1-4-8-5-9(11(2,13(17,18)19)14(20,21)22)7-10(6-8)12(3,15(23,24)25)16(26,27)28;1-5(8(9,10)11)6(12)13-7(2,3)4;1-2-8-3-4(5,6)7/h4-7H,1H2,2-3H3;1H2,2-4H3;2H,1,3H2
InChIKeyACQTXBDEERVVDU-UHFFFAOYSA-N
MW754.49 g/mol
LogP11.25
Rot. Bonds6

About tert-butyl 2-(trifluoromethyl)prop-2-enoate;2-ethenoxy-1,1,1-trifluoroethane;1-ethenyl-3,5-bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzene

tert-butyl 2-(trifluoromethyl)prop-2-enoate;2-ethenoxy-1,1,1-trifluoroethane;1-ethenyl-3,5-bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzene (PubChem CID 157073104) has the molecular formula C28H28F18O3 and a molecular weight of 754.49 g/mol. Its IUPAC name is tert-butyl 2-(trifluoromethyl)prop-2-enoate;2-ethenoxy-1,1,1-trifluoroethane;1-ethenyl-3,5-bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzene.

Molecular Properties

Compound Nametert-butyl 2-(trifluoromethyl)prop-2-enoate;2-ethenoxy-1,1,1-trifluoroethane;1-ethenyl-3,5-bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzene
PubChem CID157073104
Molecular FormulaC28H28F18O3
Molecular Weight754.49 g/mol
Exact Mass754.18
IUPAC Nametert-butyl 2-(trifluoromethyl)prop-2-enoate;2-ethenoxy-1,1,1-trifluoroethane;1-ethenyl-3,5-bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzene
SMILESC=C(C(=O)OC(C)(C)C)C(F)(F)F.C=COCC(F)(F)F.C=Cc1cc(C(C)(C(F)(F)F)C(F)(F)F)cc(C(C)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C16H12F12.C8H11F3O2.C4H5F3O/c1-4-8-5-9(11(2,13(17,18)19)14(20,21)22)7-10(6-8)12(3,15(23,24)25)16(26,27)28;1-5(8(9,10)11)6(12)13-7(2,3)4;1-2-8-3-4(5,6)7/h4-7H,1H2,2-3H3;1H2,2-4H3;2H,1,3H2
InChIKeyACQTXBDEERVVDU-UHFFFAOYSA-N
XLogP11.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.49
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(trifluoromethyl)prop-2-enoate;2-ethenoxy-1,1,1-trifluoroethane;1-ethenyl-3,5-bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzene?
The IUPAC name of tert-butyl 2-(trifluoromethyl)prop-2-enoate;2-ethenoxy-1,1,1-trifluoroethane;1-ethenyl-3,5-bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzene (CID 157073104) is tert-butyl 2-(trifluoromethyl)prop-2-enoate;2-ethenoxy-1,1,1-trifluoroethane;1-ethenyl-3,5-bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzene.
What is the SMILES notation for tert-butyl 2-(trifluoromethyl)prop-2-enoate;2-ethenoxy-1,1,1-trifluoroethane;1-ethenyl-3,5-bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzene?
The canonical SMILES for tert-butyl 2-(trifluoromethyl)prop-2-enoate;2-ethenoxy-1,1,1-trifluoroethane;1-ethenyl-3,5-bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzene is C=C(C(=O)OC(C)(C)C)C(F)(F)F.C=COCC(F)(F)F.C=Cc1cc(C(C)(C(F)(F)F)C(F)(F)F)cc(C(C)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-(trifluoromethyl)prop-2-enoate;2-ethenoxy-1,1,1-trifluoroethane;1-ethenyl-3,5-bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzene?
The InChIKey is ACQTXBDEERVVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F12.C8H11F3O2.C4H5F3O/c1-4-8-5-9(11(2,13(17,18)19)14(20,21)22)7-10(6-8)12(3,15(23,24)25)16(26,27)28;1-5(8(9,10)11)6(12)13-7(2,3)4;1-2-8-3-4(5,6)7/h4-7H,1H2,2-3H3;1H2,2-4H3;2H,1,3H2.
What are the key properties of tert-butyl 2-(trifluoromethyl)prop-2-enoate;2-ethenoxy-1,1,1-trifluoroethane;1-ethenyl-3,5-bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzene?
tert-butyl 2-(trifluoromethyl)prop-2-enoate;2-ethenoxy-1,1,1-trifluoroethane;1-ethenyl-3,5-bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzene has a molecular weight of 754.49 g/mol, XLogP of 11.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(trifluoromethyl)prop-2-enoate;2-ethenoxy-1,1,1-trifluoroethane;1-ethenyl-3,5-bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzene is sourced from PubChem (CID 157073104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).