tert-butyl [2-(cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate

C15H22F6O3 — CID 20826480

IUPACtert-butyl [2-(cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate
SMILESCC(C)(C)OC(=O)OC(CC1CCCCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H22F6O3/c1-12(2,3)23-11(22)24-13(14(16,17)18,15(19,20)21)9-10-7-5-4-6-8-10/h10H,4-9H2,1-3H3
InChIKeyXSFCYXCUFACAQH-UHFFFAOYSA-N
MW364.33 g/mol
LogP5.77
Rot. Bonds3

About tert-butyl [2-(cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate

tert-butyl [2-(cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate (PubChem CID 20826480) has the molecular formula C15H22F6O3 and a molecular weight of 364.33 g/mol. Its IUPAC name is tert-butyl [2-(cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [2-(cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate
PubChem CID20826480
Molecular FormulaC15H22F6O3
Molecular Weight364.33 g/mol
Exact Mass364.15
IUPAC Nametert-butyl [2-(cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate
SMILESCC(C)(C)OC(=O)OC(CC1CCCCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H22F6O3/c1-12(2,3)23-11(22)24-13(14(16,17)18,15(19,20)21)9-10-7-5-4-6-8-10/h10H,4-9H2,1-3H3
InChIKeyXSFCYXCUFACAQH-UHFFFAOYSA-N
XLogP5.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.33
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Bis(carbonic acid tert-butyl)cyclohexane-1,4-diylbis[bis(trifluoromethyl)methylene] ester
CID 20743963
3-(1,1-Difluoroethyl)-2,2,4-trifluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane
CID 20770040
1-(1,1-Difluoroethyl)-1,2,2-trifluoro-3-(methoxymethoxy)-5-methyl-3-(trifluoromethyl)cyclohexane
CID 23597948
3-Ethyl-1,2,2-trifluoro-1-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]cyclohexane
CID 57723670
1-(1,1-Difluoroethyl)-1-fluoro-3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]cyclohexane
CID 57723676
3-Ethyl-1-fluoro-1-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]cyclohexane
CID 58657618
Tert-butyl (2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl) carbonate
CID 58776750
[2-(3-Butan-2-ylcyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
CID 58823567
[2-(4-Butan-2-ylcyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
CID 58823574
1-Butan-2-yl-4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexane
CID 58840386
[2-(4-Butan-2-ylcyclohexyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate
CID 59105743
(3-Cyclohexyl-1,1,1-trifluoro-2-methylpropan-2-yl) acetate
CID 70845774

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-(cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate?
The IUPAC name of tert-butyl [2-(cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate (CID 20826480) is tert-butyl [2-(cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate.
What is the SMILES notation for tert-butyl [2-(cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate?
The canonical SMILES for tert-butyl [2-(cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate is CC(C)(C)OC(=O)OC(CC1CCCCC1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl [2-(cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate?
The InChIKey is XSFCYXCUFACAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F6O3/c1-12(2,3)23-11(22)24-13(14(16,17)18,15(19,20)21)9-10-7-5-4-6-8-10/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl [2-(cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate?
tert-butyl [2-(cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate has a molecular weight of 364.33 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2-(cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate is sourced from PubChem (CID 20826480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).