tert-butyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

C19H26F6O4 — CID 20826556

IUPACtert-butyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(C)(C(=O)OC1CC2CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C2)C(F)(F)F
InChIInChI=1S/C19H26F6O4/c1-6-16(5,18(20,21)22)13(26)28-12-8-10-7-11(12)17(9-10,19(23,24)25)14(27)29-15(2,3)4/h10-12H,6-9H2,1-5H3
InChIKeyIBEJNBHWJYJSML-UHFFFAOYSA-N
MW432.40 g/mol
LogP5.20
Rot. Bonds4

About tert-butyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20826556) has the molecular formula C19H26F6O4 and a molecular weight of 432.40 g/mol. Its IUPAC name is tert-butyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID20826556
Molecular FormulaC19H26F6O4
Molecular Weight432.40 g/mol
Exact Mass432.17
IUPAC Nametert-butyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(C)(C(=O)OC1CC2CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C2)C(F)(F)F
InChIInChI=1S/C19H26F6O4/c1-6-16(5,18(20,21)22)13(26)28-12-8-10-7-11(12)17(9-10,19(23,24)25)14(27)29-15(2,3)4/h10-12H,6-9H2,1-5H3
InChIKeyIBEJNBHWJYJSML-UHFFFAOYSA-N
XLogP5.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.40
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 20826556) is tert-butyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CCC(C)(C(=O)OC1CC2CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C2)C(F)(F)F.
What is the InChIKey of tert-butyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is IBEJNBHWJYJSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F6O4/c1-6-16(5,18(20,21)22)13(26)28-12-8-10-7-11(12)17(9-10,19(23,24)25)14(27)29-15(2,3)4/h10-12H,6-9H2,1-5H3.
What are the key properties of tert-butyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 432.40 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20826556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).