1-butan-2-yloxy-3-[2-(cyclohexylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane

C24H36F6O2 — CID 21020800

IUPAC1-butan-2-yloxy-3-[2-(cyclohexylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane
SMILESCCC(C)OC12CC3CC(C1)CC(C(OCC1CCCCC1)(C(F)(F)F)C(F)(F)F)(C3)C2
InChIInChI=1S/C24H36F6O2/c1-3-16(2)32-21-12-18-9-19(13-21)11-20(10-18,15-21)22(23(25,26)27,24(28,29)30)31-14-17-7-5-4-6-8-17/h16-19H,3-15H2,1-2H3
InChIKeyYLYOTTDJAZFNCM-UHFFFAOYSA-N
MW470.54 g/mol
LogP7.60
Rot. Bonds7

About 1-butan-2-yloxy-3-[2-(cyclohexylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane

1-butan-2-yloxy-3-[2-(cyclohexylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane (PubChem CID 21020800) has the molecular formula C24H36F6O2 and a molecular weight of 470.54 g/mol. Its IUPAC name is 1-butan-2-yloxy-3-[2-(cyclohexylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane.

Molecular Properties

Compound Name1-butan-2-yloxy-3-[2-(cyclohexylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane
PubChem CID21020800
Molecular FormulaC24H36F6O2
Molecular Weight470.54 g/mol
Exact Mass470.26
IUPAC Name1-butan-2-yloxy-3-[2-(cyclohexylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane
SMILESCCC(C)OC12CC3CC(C1)CC(C(OCC1CCCCC1)(C(F)(F)F)C(F)(F)F)(C3)C2
InChIInChI=1S/C24H36F6O2/c1-3-16(2)32-21-12-18-9-19(13-21)11-20(10-18,15-21)22(23(25,26)27,24(28,29)30)31-14-17-7-5-4-6-8-17/h16-19H,3-15H2,1-2H3
InChIKeyYLYOTTDJAZFNCM-UHFFFAOYSA-N
XLogP7.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yloxy-3-[2-(cyclohexylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane?
The IUPAC name of 1-butan-2-yloxy-3-[2-(cyclohexylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane (CID 21020800) is 1-butan-2-yloxy-3-[2-(cyclohexylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane.
What is the SMILES notation for 1-butan-2-yloxy-3-[2-(cyclohexylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane?
The canonical SMILES for 1-butan-2-yloxy-3-[2-(cyclohexylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane is CCC(C)OC12CC3CC(C1)CC(C(OCC1CCCCC1)(C(F)(F)F)C(F)(F)F)(C3)C2.
What is the InChIKey of 1-butan-2-yloxy-3-[2-(cyclohexylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane?
The InChIKey is YLYOTTDJAZFNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F6O2/c1-3-16(2)32-21-12-18-9-19(13-21)11-20(10-18,15-21)22(23(25,26)27,24(28,29)30)31-14-17-7-5-4-6-8-17/h16-19H,3-15H2,1-2H3.
What are the key properties of 1-butan-2-yloxy-3-[2-(cyclohexylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane?
1-butan-2-yloxy-3-[2-(cyclohexylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane has a molecular weight of 470.54 g/mol, XLogP of 7.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yloxy-3-[2-(cyclohexylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane is sourced from PubChem (CID 21020800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).