[2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate

C21H28F12O4 — CID 21053338

IUPAC[2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
SMILESCCC(C)C1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C21H28F12O4/c1-6-10(2)11-7-12(16(35,18(22,23)24)19(25,26)27)9-13(8-11)17(20(28,29)30,21(31,32)33)37-14(34)36-15(3,4)5/h10-13,35H,6-9H2,1-5H3
InChIKeyOGSXSADQTCHPIA-UHFFFAOYSA-N
MW572.43 g/mol
LogP7.74
Rot. Bonds5

About [2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate

[2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate (PubChem CID 21053338) has the molecular formula C21H28F12O4 and a molecular weight of 572.43 g/mol. Its IUPAC name is [2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
PubChem CID21053338
Molecular FormulaC21H28F12O4
Molecular Weight572.43 g/mol
Exact Mass572.18
IUPAC Name[2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
SMILESCCC(C)C1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C21H28F12O4/c1-6-10(2)11-7-12(16(35,18(22,23)24)19(25,26)27)9-13(8-11)17(20(28,29)30,21(31,32)33)37-14(34)36-15(3,4)5/h10-13,35H,6-9H2,1-5H3
InChIKeyOGSXSADQTCHPIA-UHFFFAOYSA-N
XLogP7.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.43
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate with MolForge

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Related Compounds

Bis(carbonic acid tert-butyl)cyclohexane-1,4-diylbis[bis(trifluoromethyl)methylene] ester
CID 20743963
2-[3-Butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 21053286
1-Butan-2-yl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexane
CID 21053305
[2-[3-Butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
CID 21053306
[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] acetate
CID 21053307
2-[3-Butan-2-yl-5-[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 21053311
[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
2-[3-Butan-2-yloxy-5-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 23597946
1-[2-(Ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-[1,1,1,3,3,3-hexafluoro-2-(2-fluoroethoxymethoxy)propan-2-yl]cyclohexane
CID 57841680
[6-Cyclohexyl-4-ethyl-3,3,5,5-tetrafluoro-4-hydroxy-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate
CID 57846026
[6-Cyclohexyl-3,3,5,5-tetrafluoro-4-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate
CID 57846056

Frequently Asked Questions

What is the IUPAC name of [2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate?
The IUPAC name of [2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate (CID 21053338) is [2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate.
What is the SMILES notation for [2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate?
The canonical SMILES for [2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate is CCC(C)C1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of [2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate?
The InChIKey is OGSXSADQTCHPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F12O4/c1-6-10(2)11-7-12(16(35,18(22,23)24)19(25,26)27)9-13(8-11)17(20(28,29)30,21(31,32)33)37-14(34)36-15(3,4)5/h10-13,35H,6-9H2,1-5H3.
What are the key properties of [2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate?
[2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate has a molecular weight of 572.43 g/mol, XLogP of 7.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate is sourced from PubChem (CID 21053338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).