tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

C32H47F9O5 — CID 91536865

IUPACtert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(CC1CC3CC1C(C(=O)OCCO)(C(F)(F)F)C3)(C(F)(F)F)C2.CCC(C)(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C22H30F6O3.C10H17F3O2/c1-11-12(2)16-7-14(11)9-19(16,21(23,24)25)10-15-5-13-6-17(15)20(8-13,22(26,27)28)18(30)31-4-3-29;1-6-9(5,10(11,12)13)7(14)15-8(2,3)4/h11-17,29H,3-10H2,1-2H3;6H2,1-5H3
InChIKeyCIDMZGJUXYXJQP-UHFFFAOYSA-N
MW682.70 g/mol
LogP8.67
Rot. Bonds7

About tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 91536865) has the molecular formula C32H47F9O5 and a molecular weight of 682.70 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID91536865
Molecular FormulaC32H47F9O5
Molecular Weight682.70 g/mol
Exact Mass682.33
IUPAC Nametert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(CC1CC3CC1C(C(=O)OCCO)(C(F)(F)F)C3)(C(F)(F)F)C2.CCC(C)(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C22H30F6O3.C10H17F3O2/c1-11-12(2)16-7-14(11)9-19(16,21(23,24)25)10-15-5-13-6-17(15)20(8-13,22(26,27)28)18(30)31-4-3-29;1-6-9(5,10(11,12)13)7(14)15-8(2,3)4/h11-17,29H,3-10H2,1-2H3;6H2,1-5H3
InChIKeyCIDMZGJUXYXJQP-UHFFFAOYSA-N
XLogP8.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.70
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-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 2-methyl-2-(trifluoromethyl)butanoate;2-hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 91536865) is tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C1C)C(CC1CC3CC1C(C(=O)OCCO)(C(F)(F)F)C3)(C(F)(F)F)C2.CCC(C)(C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is CIDMZGJUXYXJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F6O3.C10H17F3O2/c1-11-12(2)16-7-14(11)9-19(16,21(23,24)25)10-15-5-13-6-17(15)20(8-13,22(26,27)28)18(30)31-4-3-29;1-6-9(5,10(11,12)13)7(14)15-8(2,3)4/h11-17,29H,3-10H2,1-2H3;6H2,1-5H3.
What are the key properties of tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 682.70 g/mol, XLogP of 8.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2-hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 91536865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).