1-[2-(2-butan-2-yloxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-[2-(2-cyclohexylethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane

C26H38F12O3 — CID 20743878

IUPAC1-[2-(2-butan-2-yloxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-[2-(2-cyclohexylethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
SMILESCCC(C)OCCOC(C1CCC(C(OCCC2CCCCC2)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H38F12O3/c1-3-17(2)39-15-16-41-22(25(33,34)35,26(36,37)38)20-11-9-19(10-12-20)21(23(27,28)29,24(30,31)32)40-14-13-18-7-5-4-6-8-18/h17-20H,3-16H2,1-2H3
InChIKeyZVKADXQKHYMUEW-UHFFFAOYSA-N
MW626.56 g/mol
LogP9.34
Rot. Bonds12

About 1-[2-(2-butan-2-yloxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-[2-(2-cyclohexylethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane

1-[2-(2-butan-2-yloxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-[2-(2-cyclohexylethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane (PubChem CID 20743878) has the molecular formula C26H38F12O3 and a molecular weight of 626.56 g/mol. Its IUPAC name is 1-[2-(2-butan-2-yloxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-[2-(2-cyclohexylethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane.

Molecular Properties

Compound Name1-[2-(2-butan-2-yloxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-[2-(2-cyclohexylethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
PubChem CID20743878
Molecular FormulaC26H38F12O3
Molecular Weight626.56 g/mol
Exact Mass626.26
IUPAC Name1-[2-(2-butan-2-yloxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-[2-(2-cyclohexylethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
SMILESCCC(C)OCCOC(C1CCC(C(OCCC2CCCCC2)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H38F12O3/c1-3-17(2)39-15-16-41-22(25(33,34)35,26(36,37)38)20-11-9-19(10-12-20)21(23(27,28)29,24(30,31)32)40-14-13-18-7-5-4-6-8-18/h17-20H,3-16H2,1-2H3
InChIKeyZVKADXQKHYMUEW-UHFFFAOYSA-N
XLogP9.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.56
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-(2-butan-2-yloxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-[2-(2-cyclohexylethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butan-2-yloxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-[2-(2-cyclohexylethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane?
The IUPAC name of 1-[2-(2-butan-2-yloxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-[2-(2-cyclohexylethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane (CID 20743878) is 1-[2-(2-butan-2-yloxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-[2-(2-cyclohexylethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane.
What is the SMILES notation for 1-[2-(2-butan-2-yloxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-[2-(2-cyclohexylethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane?
The canonical SMILES for 1-[2-(2-butan-2-yloxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-[2-(2-cyclohexylethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane is CCC(C)OCCOC(C1CCC(C(OCCC2CCCCC2)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[2-(2-butan-2-yloxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-[2-(2-cyclohexylethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane?
The InChIKey is ZVKADXQKHYMUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F12O3/c1-3-17(2)39-15-16-41-22(25(33,34)35,26(36,37)38)20-11-9-19(10-12-20)21(23(27,28)29,24(30,31)32)40-14-13-18-7-5-4-6-8-18/h17-20H,3-16H2,1-2H3.
What are the key properties of 1-[2-(2-butan-2-yloxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-[2-(2-cyclohexylethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane?
1-[2-(2-butan-2-yloxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-[2-(2-cyclohexylethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane has a molecular weight of 626.56 g/mol, XLogP of 9.34, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butan-2-yloxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-[2-(2-cyclohexylethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane is sourced from PubChem (CID 20743878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).