1-butan-2-yl-3,5-bis[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane

C24H36F12O4 — CID 21053294

IUPAC1-butan-2-yl-3,5-bis[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
SMILESCCOC(C)OC(C1CC(C(C)CC)CC(C(OC(C)OCC)(C(F)(F)F)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H36F12O4/c1-7-13(4)16-10-17(19(21(25,26)27,22(28,29)30)39-14(5)37-8-2)12-18(11-16)20(23(31,32)33,24(34,35)36)40-15(6)38-9-3/h13-18H,7-12H2,1-6H3
InChIKeyLJMHCSYQWJBXBT-UHFFFAOYSA-N
MW616.52 g/mol
LogP8.59
Rot. Bonds12

About 1-butan-2-yl-3,5-bis[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane

1-butan-2-yl-3,5-bis[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane (PubChem CID 21053294) has the molecular formula C24H36F12O4 and a molecular weight of 616.52 g/mol. Its IUPAC name is 1-butan-2-yl-3,5-bis[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane.

Molecular Properties

Compound Name1-butan-2-yl-3,5-bis[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
PubChem CID21053294
Molecular FormulaC24H36F12O4
Molecular Weight616.52 g/mol
Exact Mass616.24
IUPAC Name1-butan-2-yl-3,5-bis[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
SMILESCCOC(C)OC(C1CC(C(C)CC)CC(C(OC(C)OCC)(C(F)(F)F)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H36F12O4/c1-7-13(4)16-10-17(19(21(25,26)27,22(28,29)30)39-14(5)37-8-2)12-18(11-16)20(23(31,32)33,24(34,35)36)40-15(6)38-9-3/h13-18H,7-12H2,1-6H3
InChIKeyLJMHCSYQWJBXBT-UHFFFAOYSA-N
XLogP8.59
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.52
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-butan-2-yl-3,5-bis[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3,5-bis[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane?
The IUPAC name of 1-butan-2-yl-3,5-bis[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane (CID 21053294) is 1-butan-2-yl-3,5-bis[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane.
What is the SMILES notation for 1-butan-2-yl-3,5-bis[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane?
The canonical SMILES for 1-butan-2-yl-3,5-bis[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane is CCOC(C)OC(C1CC(C(C)CC)CC(C(OC(C)OCC)(C(F)(F)F)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-butan-2-yl-3,5-bis[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane?
The InChIKey is LJMHCSYQWJBXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F12O4/c1-7-13(4)16-10-17(19(21(25,26)27,22(28,29)30)39-14(5)37-8-2)12-18(11-16)20(23(31,32)33,24(34,35)36)40-15(6)38-9-3/h13-18H,7-12H2,1-6H3.
What are the key properties of 1-butan-2-yl-3,5-bis[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane?
1-butan-2-yl-3,5-bis[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane has a molecular weight of 616.52 g/mol, XLogP of 8.59, 12 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[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane is sourced from PubChem (CID 21053294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).