1-butan-2-yl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexane

C20H28F12O4 — CID 21053305

IUPAC1-butan-2-yl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexane
SMILESCCC(C)C1CC(C(OCOC)(C(F)(F)F)C(F)(F)F)CC(C(OCOC)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C20H28F12O4/c1-5-11(2)12-6-13(15(17(21,22)23,18(24,25)26)35-9-33-3)8-14(7-12)16(19(27,28)29,20(30,31)32)36-10-34-4/h11-14H,5-10H2,1-4H3
InChIKeySDEOIVJJXUGJDO-UHFFFAOYSA-N
MW560.42 g/mol
LogP7.03
Rot. Bonds10

About 1-butan-2-yl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexane

1-butan-2-yl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexane (PubChem CID 21053305) has the molecular formula C20H28F12O4 and a molecular weight of 560.42 g/mol. Its IUPAC name is 1-butan-2-yl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexane.

Molecular Properties

Compound Name1-butan-2-yl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexane
PubChem CID21053305
Molecular FormulaC20H28F12O4
Molecular Weight560.42 g/mol
Exact Mass560.18
IUPAC Name1-butan-2-yl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexane
SMILESCCC(C)C1CC(C(OCOC)(C(F)(F)F)C(F)(F)F)CC(C(OCOC)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C20H28F12O4/c1-5-11(2)12-6-13(15(17(21,22)23,18(24,25)26)35-9-33-3)8-14(7-12)16(19(27,28)29,20(30,31)32)36-10-34-4/h11-14H,5-10H2,1-4H3
InChIKeySDEOIVJJXUGJDO-UHFFFAOYSA-N
XLogP7.03
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.42
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[2-(Cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-[1,1,1,3,3,3-hexafluoro-2-(2-propan-2-yloxyethoxy)propan-2-yl]cyclohexane
CID 20743886
3-(1,1-Difluoroethyl)-2,2,4-trifluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane
CID 20770040
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[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
CID 21053294
[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-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
CID 21053338
[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
[1,1,1,3,3,3-Hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 21063595
[1,1,1,3,3,3-Hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] butanoate
CID 21063596
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

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexane?
The IUPAC name of 1-butan-2-yl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexane (CID 21053305) is 1-butan-2-yl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexane.
What is the SMILES notation for 1-butan-2-yl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexane?
The canonical SMILES for 1-butan-2-yl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexane is CCC(C)C1CC(C(OCOC)(C(F)(F)F)C(F)(F)F)CC(C(OCOC)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of 1-butan-2-yl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexane?
The InChIKey is SDEOIVJJXUGJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F12O4/c1-5-11(2)12-6-13(15(17(21,22)23,18(24,25)26)35-9-33-3)8-14(7-12)16(19(27,28)29,20(30,31)32)36-10-34-4/h11-14H,5-10H2,1-4H3.
What are the key properties of 1-butan-2-yl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexane?
1-butan-2-yl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexane has a molecular weight of 560.42 g/mol, XLogP of 7.03, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexane is sourced from PubChem (CID 21053305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).