tert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methyl-2-(trifluoromethyl)hexanoate

C22H31F9O3 — CID 23571829

IUPACtert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methyl-2-(trifluoromethyl)hexanoate
SMILESCC(CC(C(=O)OC(C)(C)C)C(F)(F)F)C(C)C1CC2CC1C(C(O)(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C22H31F9O3/c1-10(6-16(20(23,24)25)17(32)34-18(3,4)5)11(2)13-7-12-8-14(13)15(9-12)19(33,21(26,27)28)22(29,30)31/h10-16,33H,6-9H2,1-5H3
InChIKeyNOPJPRHPMFQCFO-UHFFFAOYSA-N
MW514.47 g/mol
LogP6.69
Rot. Bonds6

About tert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methyl-2-(trifluoromethyl)hexanoate

tert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methyl-2-(trifluoromethyl)hexanoate (PubChem CID 23571829) has the molecular formula C22H31F9O3 and a molecular weight of 514.47 g/mol. Its IUPAC name is tert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methyl-2-(trifluoromethyl)hexanoate.

Molecular Properties

Compound Nametert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methyl-2-(trifluoromethyl)hexanoate
PubChem CID23571829
Molecular FormulaC22H31F9O3
Molecular Weight514.47 g/mol
Exact Mass514.21
IUPAC Nametert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methyl-2-(trifluoromethyl)hexanoate
SMILESCC(CC(C(=O)OC(C)(C)C)C(F)(F)F)C(C)C1CC2CC1C(C(O)(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C22H31F9O3/c1-10(6-16(20(23,24)25)17(32)34-18(3,4)5)11(2)13-7-12-8-14(13)15(9-12)19(33,21(26,27)28)22(29,30)31/h10-16,33H,6-9H2,1-5H3
InChIKeyNOPJPRHPMFQCFO-UHFFFAOYSA-N
XLogP6.69
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 ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methyl-2-(trifluoromethyl)hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methyl-2-(trifluoromethyl)hexanoate?
The IUPAC name of tert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methyl-2-(trifluoromethyl)hexanoate (CID 23571829) is tert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methyl-2-(trifluoromethyl)hexanoate.
What is the SMILES notation for tert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methyl-2-(trifluoromethyl)hexanoate?
The canonical SMILES for tert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methyl-2-(trifluoromethyl)hexanoate is CC(CC(C(=O)OC(C)(C)C)C(F)(F)F)C(C)C1CC2CC1C(C(O)(C(F)(F)F)C(F)(F)F)C2.
What is the InChIKey of tert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methyl-2-(trifluoromethyl)hexanoate?
The InChIKey is NOPJPRHPMFQCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F9O3/c1-10(6-16(20(23,24)25)17(32)34-18(3,4)5)11(2)13-7-12-8-14(13)15(9-12)19(33,21(26,27)28)22(29,30)31/h10-16,33H,6-9H2,1-5H3.
What are the key properties of tert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methyl-2-(trifluoromethyl)hexanoate?
tert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methyl-2-(trifluoromethyl)hexanoate has a molecular weight of 514.47 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methyl-2-(trifluoromethyl)hexanoate is sourced from PubChem (CID 23571829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).