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

C21H29F9O3 — CID 23520737

IUPACtert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate
SMILESCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1CC(C)(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C21H29F9O3/c1-10-11-6-12(8-18(32,20(25,26)27)21(28,29)30)13(7-11)14(10)9-17(5,19(22,23)24)15(31)33-16(2,3)4/h10-14,32H,6-9H2,1-5H3
InChIKeyRNEBWLFOVATSSC-UHFFFAOYSA-N
MW500.44 g/mol
LogP6.44
Rot. Bonds5

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

tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate (PubChem CID 23520737) has the molecular formula C21H29F9O3 and a molecular weight of 500.44 g/mol. Its IUPAC name is tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate
PubChem CID23520737
Molecular FormulaC21H29F9O3
Molecular Weight500.44 g/mol
Exact Mass500.20
IUPAC Nametert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate
SMILESCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1CC(C)(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C21H29F9O3/c1-10-11-6-12(8-18(32,20(25,26)27)21(28,29)30)13(7-11)14(10)9-17(5,19(22,23)24)15(31)33-16(2,3)4/h10-14,32H,6-9H2,1-5H3
InChIKeyRNEBWLFOVATSSC-UHFFFAOYSA-N
XLogP6.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.44
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate?
The IUPAC name of tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate (CID 23520737) is tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate.
What is the SMILES notation for tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate?
The canonical SMILES for tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate is CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1CC(C)(C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate?
The InChIKey is RNEBWLFOVATSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F9O3/c1-10-11-6-12(8-18(32,20(25,26)27)21(28,29)30)13(7-11)14(10)9-17(5,19(22,23)24)15(31)33-16(2,3)4/h10-14,32H,6-9H2,1-5H3.
What are the key properties of tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate?
tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate has a molecular weight of 500.44 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate is sourced from PubChem (CID 23520737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).