[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] prop-2-enoate

C27H26F18O9 — CID 158986271

IUPAC[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] prop-2-enoate
SMILESC=C(C)C(=O)OCC(O)(C(F)(F)F)C(F)(F)F.C=CC(=O)OCC(O)(C(F)(F)F)C(F)(F)F.O=C(OCC(O)(C(F)(F)F)C(F)(F)F)C1CC2C=CC1C2
InChIInChI=1S/C12H12F6O3.C8H8F6O3.C7H6F6O3/c13-11(14,15)10(20,12(16,17)18)5-21-9(19)8-4-6-1-2-7(8)3-6;1-4(2)5(15)17-3-6(16,7(9,10)11)8(12,13)14;1-2-4(14)16-3-5(15,6(8,9)10)7(11,12)13/h1-2,6-8,20H,3-5H2;16H,1,3H2,2H3;2,15H,1,3H2
InChIKeyJPPLOOGYFMOUBN-UHFFFAOYSA-N
MW836.46 g/mol
LogP6.13
Rot. Bonds9

About [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] prop-2-enoate

[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] prop-2-enoate (PubChem CID 158986271) has the molecular formula C27H26F18O9 and a molecular weight of 836.46 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] prop-2-enoate.

Molecular Properties

Compound Name[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] prop-2-enoate
PubChem CID158986271
Molecular FormulaC27H26F18O9
Molecular Weight836.46 g/mol
Exact Mass836.13
IUPAC Name[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] prop-2-enoate
SMILESC=C(C)C(=O)OCC(O)(C(F)(F)F)C(F)(F)F.C=CC(=O)OCC(O)(C(F)(F)F)C(F)(F)F.O=C(OCC(O)(C(F)(F)F)C(F)(F)F)C1CC2C=CC1C2
InChIInChI=1S/C12H12F6O3.C8H8F6O3.C7H6F6O3/c13-11(14,15)10(20,12(16,17)18)5-21-9(19)8-4-6-1-2-7(8)3-6;1-4(2)5(15)17-3-6(16,7(9,10)11)8(12,13)14;1-2-4(14)16-3-5(15,6(8,9)10)7(11,12)13/h1-2,6-8,20H,3-5H2;16H,1,3H2,2H3;2,15H,1,3H2
InChIKeyJPPLOOGYFMOUBN-UHFFFAOYSA-N
XLogP6.13
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.46
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] prop-2-enoate?
The IUPAC name of [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] prop-2-enoate (CID 158986271) is [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] prop-2-enoate.
What is the SMILES notation for [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] prop-2-enoate?
The canonical SMILES for [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] prop-2-enoate is C=C(C)C(=O)OCC(O)(C(F)(F)F)C(F)(F)F.C=CC(=O)OCC(O)(C(F)(F)F)C(F)(F)F.O=C(OCC(O)(C(F)(F)F)C(F)(F)F)C1CC2C=CC1C2.
What is the InChIKey of [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] prop-2-enoate?
The InChIKey is JPPLOOGYFMOUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6O3.C8H8F6O3.C7H6F6O3/c13-11(14,15)10(20,12(16,17)18)5-21-9(19)8-4-6-1-2-7(8)3-6;1-4(2)5(15)17-3-6(16,7(9,10)11)8(12,13)14;1-2-4(14)16-3-5(15,6(8,9)10)7(11,12)13/h1-2,6-8,20H,3-5H2;16H,1,3H2,2H3;2,15H,1,3H2.
What are the key properties of [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] prop-2-enoate?
[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] prop-2-enoate has a molecular weight of 836.46 g/mol, XLogP of 6.13, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] prop-2-enoate is sourced from PubChem (CID 158986271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).