[2-(4-butan-2-ylcyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate

C18H28F6O3 — CID 58823574

IUPAC[2-(4-butan-2-ylcyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
SMILESCCC(C)C1CCC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C18H28F6O3/c1-6-11(2)12-7-9-13(10-8-12)16(17(19,20)21,18(22,23)24)27-14(25)26-15(3,4)5/h11-13H,6-10H2,1-5H3
InChIKeyZWQOMDFTPIMRDI-UHFFFAOYSA-N
MW406.41 g/mol
LogP6.65
Rot. Bonds4

About [2-(4-butan-2-ylcyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate

[2-(4-butan-2-ylcyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate (PubChem CID 58823574) has the molecular formula C18H28F6O3 and a molecular weight of 406.41 g/mol. Its IUPAC name is [2-(4-butan-2-ylcyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[2-(4-butan-2-ylcyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
PubChem CID58823574
Molecular FormulaC18H28F6O3
Molecular Weight406.41 g/mol
Exact Mass406.19
IUPAC Name[2-(4-butan-2-ylcyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
SMILESCCC(C)C1CCC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C18H28F6O3/c1-6-11(2)12-7-9-13(10-8-12)16(17(19,20)21,18(22,23)24)27-14(25)26-15(3,4)5/h11-13H,6-10H2,1-5H3
InChIKeyZWQOMDFTPIMRDI-UHFFFAOYSA-N
XLogP6.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.41
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Butan-2-yl-4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
CID 20743893
Tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate
CID 20743959
Bis(carbonic acid tert-butyl)cyclohexane-1,4-diylbis[bis(trifluoromethyl)methylene] ester
CID 20743963
Tert-butyl [2-(cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate
CID 20826480
[1,1,1,3,3,3-Hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 21041933
[2-[3-Butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
CID 21053339
Bis(carbonic acid tert-butyl)cyclohexane-1,3-diylbis[bis(trifluoromethyl)methylene] ester
CID 21053487
Tert-butyl [2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate
CID 23520695
Tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(4-methyl-2-propylcyclopentyl)methyl]propan-2-yl] carbonate
CID 23520710
Tert-butyl [2-[(2,4-dimethylcyclopentyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate
CID 57806683
Tert-butyl [1,1,1-trifluoro-3-(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methylpropan-2-yl] carbonate
CID 58205809
Tert-butyl [1,1,1-trifluoro-2-methyl-3-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate
CID 58205820

Frequently Asked Questions

What is the IUPAC name of [2-(4-butan-2-ylcyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate?
The IUPAC name of [2-(4-butan-2-ylcyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate (CID 58823574) is [2-(4-butan-2-ylcyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate.
What is the SMILES notation for [2-(4-butan-2-ylcyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate?
The canonical SMILES for [2-(4-butan-2-ylcyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate is CCC(C)C1CCC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of [2-(4-butan-2-ylcyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate?
The InChIKey is ZWQOMDFTPIMRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F6O3/c1-6-11(2)12-7-9-13(10-8-12)16(17(19,20)21,18(22,23)24)27-14(25)26-15(3,4)5/h11-13H,6-10H2,1-5H3.
What are the key properties of [2-(4-butan-2-ylcyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate?
[2-(4-butan-2-ylcyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate has a molecular weight of 406.41 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butan-2-ylcyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate is sourced from PubChem (CID 58823574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).