[2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;3-methyl-3-(trifluoromethyl)pentane

C22H33F9O3 — CID 91283405

IUPAC[2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;3-methyl-3-(trifluoromethyl)pentane
SMILESCC(C)(C)OC(=O)OC(C1CC2CCC1C2)(C(F)(F)F)C(F)(F)F.CCC(C)(CC)C(F)(F)F
InChIInChI=1S/C15H20F6O3.C7H13F3/c1-12(2,3)23-11(22)24-13(14(16,17)18,15(19,20)21)10-7-8-4-5-9(10)6-8;1-4-6(3,5-2)7(8,9)10/h8-10H,4-7H2,1-3H3;4-5H2,1-3H3
InChIKeySAGMUELGKNDURM-UHFFFAOYSA-N
MW516.49 g/mol
LogP8.61
Rot. Bonds4

About [2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;3-methyl-3-(trifluoromethyl)pentane

[2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;3-methyl-3-(trifluoromethyl)pentane (PubChem CID 91283405) has the molecular formula C22H33F9O3 and a molecular weight of 516.49 g/mol. Its IUPAC name is [2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;3-methyl-3-(trifluoromethyl)pentane.

Molecular Properties

Compound Name[2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;3-methyl-3-(trifluoromethyl)pentane
PubChem CID91283405
Molecular FormulaC22H33F9O3
Molecular Weight516.49 g/mol
Exact Mass516.23
IUPAC Name[2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;3-methyl-3-(trifluoromethyl)pentane
SMILESCC(C)(C)OC(=O)OC(C1CC2CCC1C2)(C(F)(F)F)C(F)(F)F.CCC(C)(CC)C(F)(F)F
InChIInChI=1S/C15H20F6O3.C7H13F3/c1-12(2,3)23-11(22)24-13(14(16,17)18,15(19,20)21)10-7-8-4-5-9(10)6-8;1-4-6(3,5-2)7(8,9)10/h8-10H,4-7H2,1-3H3;4-5H2,1-3H3
InChIKeySAGMUELGKNDURM-UHFFFAOYSA-N
XLogP8.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.49
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
CID 21063667
2-(2-bicyclo[2.2.1]heptanyl)butan-2-yl 2-methylpropanoate
CID 59491988
[1-(2-bicyclo[2.2.1]heptanyl)-1-iodopropyl] acetate
CID 89484464
3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-iodo-2-methylbutanoate
CID 134565456
2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol
CID 58958840
1-(2-bicyclo[2.2.1]heptanyl)-1-fluoroethanesulfonic acid
CID 123733478
2-(1,1,1-trifluoro-2-methylpropan-2-yl)bicyclo[2.2.1]heptane
CID 118360310
2-(1,1-difluoroethyl)bicyclo[2.2.1]heptane
CID 68641749
1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
CID 157075945
[1-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate
CID 130310919
[2-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluorobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 87940851
2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylbutanoate
CID 90911284

Frequently Asked Questions

What is the IUPAC name of [2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;3-methyl-3-(trifluoromethyl)pentane?
The IUPAC name of [2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;3-methyl-3-(trifluoromethyl)pentane (CID 91283405) is [2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;3-methyl-3-(trifluoromethyl)pentane.
What is the SMILES notation for [2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;3-methyl-3-(trifluoromethyl)pentane?
The canonical SMILES for [2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;3-methyl-3-(trifluoromethyl)pentane is CC(C)(C)OC(=O)OC(C1CC2CCC1C2)(C(F)(F)F)C(F)(F)F.CCC(C)(CC)C(F)(F)F.
What is the InChIKey of [2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;3-methyl-3-(trifluoromethyl)pentane?
The InChIKey is SAGMUELGKNDURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F6O3.C7H13F3/c1-12(2,3)23-11(22)24-13(14(16,17)18,15(19,20)21)10-7-8-4-5-9(10)6-8;1-4-6(3,5-2)7(8,9)10/h8-10H,4-7H2,1-3H3;4-5H2,1-3H3.
What are the key properties of [2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;3-methyl-3-(trifluoromethyl)pentane?
[2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;3-methyl-3-(trifluoromethyl)pentane has a molecular weight of 516.49 g/mol, XLogP of 8.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;3-methyl-3-(trifluoromethyl)pentane is sourced from PubChem (CID 91283405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).