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

C26H35F9O3 — CID 21020839

IUPACtert-butyl 5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(CC2CC(O)(C(F)(F)F)C(F)(F)F)C1C1C(C)C2CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C2
InChIInChI=1S/C26H35F9O3/c1-11-14-8-17(22(9-14,24(27,28)29)20(36)38-21(3,4)5)19(11)18-12(2)16-7-13(18)6-15(16)10-23(37,25(30,31)32)26(33,34)35/h11-19,37H,6-10H2,1-5H3
InChIKeyAPDTUNXCFCYBBH-UHFFFAOYSA-N
MW566.55 g/mol
LogP7.32
Rot. Bonds4

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

tert-butyl 5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 21020839) has the molecular formula C26H35F9O3 and a molecular weight of 566.55 g/mol. Its IUPAC name is tert-butyl 5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID21020839
Molecular FormulaC26H35F9O3
Molecular Weight566.55 g/mol
Exact Mass566.24
IUPAC Nametert-butyl 5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(CC2CC(O)(C(F)(F)F)C(F)(F)F)C1C1C(C)C2CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C2
InChIInChI=1S/C26H35F9O3/c1-11-14-8-17(22(9-14,24(27,28)29)20(36)38-21(3,4)5)19(11)18-12(2)16-7-13(18)6-15(16)10-23(37,25(30,31)32)26(33,34)35/h11-19,37H,6-10H2,1-5H3
InChIKeyAPDTUNXCFCYBBH-UHFFFAOYSA-N
XLogP7.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.55
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-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-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 21020839) is tert-butyl 5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(CC2CC(O)(C(F)(F)F)C(F)(F)F)C1C1C(C)C2CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C2.
What is the InChIKey of tert-butyl 5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is APDTUNXCFCYBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F9O3/c1-11-14-8-17(22(9-14,24(27,28)29)20(36)38-21(3,4)5)19(11)18-12(2)16-7-13(18)6-15(16)10-23(37,25(30,31)32)26(33,34)35/h11-19,37H,6-10H2,1-5H3.
What are the key properties of tert-butyl 5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 566.55 g/mol, XLogP of 7.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 21020839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).