tert-butyl 5-ethyl-6-[[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

C28H39F9O3 — CID 59645086

IUPACtert-butyl 5-ethyl-6-[[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC1C2CC(C1CC1C3CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C3)C1C)C(C(=O)OC(C)(C)C)(C(F)(F)F)C2
InChIInChI=1S/C28H39F9O3/c1-6-17-16-9-21(24(11-16,26(29,30)31)22(38)40-23(3,4)5)20(17)10-19-13(2)18-8-14(19)7-15(18)12-25(39,27(32,33)34)28(35,36)37/h13-21,39H,6-12H2,1-5H3
InChIKeyQIUKGQSPRXCKCH-UHFFFAOYSA-N
MW594.60 g/mol
LogP8.10
Rot. Bonds6

About tert-butyl 5-ethyl-6-[[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-ethyl-6-[[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59645086) has the molecular formula C28H39F9O3 and a molecular weight of 594.60 g/mol. Its IUPAC name is tert-butyl 5-ethyl-6-[[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-ethyl-6-[[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID59645086
Molecular FormulaC28H39F9O3
Molecular Weight594.60 g/mol
Exact Mass594.28
IUPAC Nametert-butyl 5-ethyl-6-[[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC1C2CC(C1CC1C3CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C3)C1C)C(C(=O)OC(C)(C)C)(C(F)(F)F)C2
InChIInChI=1S/C28H39F9O3/c1-6-17-16-9-21(24(11-16,26(29,30)31)22(38)40-23(3,4)5)20(17)10-19-13(2)18-8-14(19)7-15(18)12-25(39,27(32,33)34)28(35,36)37/h13-21,39H,6-12H2,1-5H3
InChIKeyQIUKGQSPRXCKCH-UHFFFAOYSA-N
XLogP8.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.60
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 5-ethyl-6-[[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-ethyl-6-[[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-ethyl-6-[[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 59645086) is tert-butyl 5-ethyl-6-[[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-ethyl-6-[[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-ethyl-6-[[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CCC1C2CC(C1CC1C3CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C3)C1C)C(C(=O)OC(C)(C)C)(C(F)(F)F)C2.
What is the InChIKey of tert-butyl 5-ethyl-6-[[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QIUKGQSPRXCKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F9O3/c1-6-17-16-9-21(24(11-16,26(29,30)31)22(38)40-23(3,4)5)20(17)10-19-13(2)18-8-14(19)7-15(18)12-25(39,27(32,33)34)28(35,36)37/h13-21,39H,6-12H2,1-5H3.
What are the key properties of tert-butyl 5-ethyl-6-[[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-ethyl-6-[[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 594.60 g/mol, XLogP of 8.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-ethyl-6-[[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59645086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).