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

C22H31F9O3 — CID 58602192

IUPACtert-butyl 2-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanoate
SMILESCC1C2CC(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/C22H31F9O3/c1-11-12-8-13(10-19(33,21(26,27)28)22(29,30)31)15(9-12)14(11)6-7-18(5,20(23,24)25)16(32)34-17(2,3)4/h11-15,33H,6-10H2,1-5H3
InChIKeyMALXNBFTHGSBNH-UHFFFAOYSA-N
MW514.47 g/mol
LogP6.83
Rot. Bonds6

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

tert-butyl 2-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanoate (PubChem CID 58602192) has the molecular formula C22H31F9O3 and a molecular weight of 514.47 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanoate
PubChem CID58602192
Molecular FormulaC22H31F9O3
Molecular Weight514.47 g/mol
Exact Mass514.21
IUPAC Nametert-butyl 2-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanoate
SMILESCC1C2CC(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/C22H31F9O3/c1-11-12-8-13(10-19(33,21(26,27)28)22(29,30)31)15(9-12)14(11)6-7-18(5,20(23,24)25)16(32)34-17(2,3)4/h11-15,33H,6-10H2,1-5H3
InChIKeyMALXNBFTHGSBNH-UHFFFAOYSA-N
XLogP6.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.47
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanoate?
The IUPAC name of tert-butyl 2-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanoate (CID 58602192) is tert-butyl 2-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanoate.
What is the SMILES notation for tert-butyl 2-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanoate?
The canonical SMILES for tert-butyl 2-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanoate is CC1C2CC(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 2-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanoate?
The InChIKey is MALXNBFTHGSBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F9O3/c1-11-12-8-13(10-19(33,21(26,27)28)22(29,30)31)15(9-12)14(11)6-7-18(5,20(23,24)25)16(32)34-17(2,3)4/h11-15,33H,6-10H2,1-5H3.
What are the key properties of tert-butyl 2-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanoate?
tert-butyl 2-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanoate has a molecular weight of 514.47 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58602192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).