tert-butyl 4-[3-ethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-methyl-2-(trifluoromethyl)butanoate

C23H33F9O3 — CID 59645113

IUPACtert-butyl 4-[3-ethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1CCC(C)(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C23H33F9O3/c1-6-14-12-9-13(11-20(34,22(27,28)29)23(30,31)32)16(10-12)15(14)7-8-19(5,21(24,25)26)17(33)35-18(2,3)4/h12-16,34H,6-11H2,1-5H3
InChIKeySOMTVLYBCOQFDD-UHFFFAOYSA-N
MW528.50 g/mol
LogP7.22
Rot. Bonds7

About tert-butyl 4-[3-ethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-methyl-2-(trifluoromethyl)butanoate

tert-butyl 4-[3-ethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 59645113) has the molecular formula C23H33F9O3 and a molecular weight of 528.50 g/mol. Its IUPAC name is tert-butyl 4-[3-ethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Nametert-butyl 4-[3-ethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-methyl-2-(trifluoromethyl)butanoate
PubChem CID59645113
Molecular FormulaC23H33F9O3
Molecular Weight528.50 g/mol
Exact Mass528.23
IUPAC Nametert-butyl 4-[3-ethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1CCC(C)(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C23H33F9O3/c1-6-14-12-9-13(11-20(34,22(27,28)29)23(30,31)32)16(10-12)15(14)7-8-19(5,21(24,25)26)17(33)35-18(2,3)4/h12-16,34H,6-11H2,1-5H3
InChIKeySOMTVLYBCOQFDD-UHFFFAOYSA-N
XLogP7.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.50
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[3-ethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-methyl-2-(trifluoromethyl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-ethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of tert-butyl 4-[3-ethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-methyl-2-(trifluoromethyl)butanoate (CID 59645113) is tert-butyl 4-[3-ethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for tert-butyl 4-[3-ethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for tert-butyl 4-[3-ethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-methyl-2-(trifluoromethyl)butanoate is CCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1CCC(C)(C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl 4-[3-ethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is SOMTVLYBCOQFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F9O3/c1-6-14-12-9-13(11-20(34,22(27,28)29)23(30,31)32)16(10-12)15(14)7-8-19(5,21(24,25)26)17(33)35-18(2,3)4/h12-16,34H,6-11H2,1-5H3.
What are the key properties of tert-butyl 4-[3-ethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-methyl-2-(trifluoromethyl)butanoate?
tert-butyl 4-[3-ethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 528.50 g/mol, XLogP of 7.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-ethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 59645113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).