1-cyclohexyl-4-[1,1,1,3,3,3-hexafluoro-2-(2-methylbutoxy)propan-2-yl]cyclohexane

C20H32F6O — CID 59716101

IUPAC1-cyclohexyl-4-[1,1,1,3,3,3-hexafluoro-2-(2-methylbutoxy)propan-2-yl]cyclohexane
SMILESCCC(C)COC(C1CCC(C2CCCCC2)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H32F6O/c1-3-14(2)13-27-18(19(21,22)23,20(24,25)26)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h14-17H,3-13H2,1-2H3
InChIKeyJVRNIDDQGBHWPD-UHFFFAOYSA-N
MW402.46 g/mol
LogP7.30
Rot. Bonds6

About 1-cyclohexyl-4-[1,1,1,3,3,3-hexafluoro-2-(2-methylbutoxy)propan-2-yl]cyclohexane

1-cyclohexyl-4-[1,1,1,3,3,3-hexafluoro-2-(2-methylbutoxy)propan-2-yl]cyclohexane (PubChem CID 59716101) has the molecular formula C20H32F6O and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-cyclohexyl-4-[1,1,1,3,3,3-hexafluoro-2-(2-methylbutoxy)propan-2-yl]cyclohexane.

Molecular Properties

Compound Name1-cyclohexyl-4-[1,1,1,3,3,3-hexafluoro-2-(2-methylbutoxy)propan-2-yl]cyclohexane
PubChem CID59716101
Molecular FormulaC20H32F6O
Molecular Weight402.46 g/mol
Exact Mass402.24
IUPAC Name1-cyclohexyl-4-[1,1,1,3,3,3-hexafluoro-2-(2-methylbutoxy)propan-2-yl]cyclohexane
SMILESCCC(C)COC(C1CCC(C2CCCCC2)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H32F6O/c1-3-14(2)13-27-18(19(21,22)23,20(24,25)26)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h14-17H,3-13H2,1-2H3
InChIKeyJVRNIDDQGBHWPD-UHFFFAOYSA-N
XLogP7.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-[1,1,1,3,3,3-hexafluoro-2-(2-methylbutoxy)propan-2-yl]cyclohexane?
The IUPAC name of 1-cyclohexyl-4-[1,1,1,3,3,3-hexafluoro-2-(2-methylbutoxy)propan-2-yl]cyclohexane (CID 59716101) is 1-cyclohexyl-4-[1,1,1,3,3,3-hexafluoro-2-(2-methylbutoxy)propan-2-yl]cyclohexane.
What is the SMILES notation for 1-cyclohexyl-4-[1,1,1,3,3,3-hexafluoro-2-(2-methylbutoxy)propan-2-yl]cyclohexane?
The canonical SMILES for 1-cyclohexyl-4-[1,1,1,3,3,3-hexafluoro-2-(2-methylbutoxy)propan-2-yl]cyclohexane is CCC(C)COC(C1CCC(C2CCCCC2)CC1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-cyclohexyl-4-[1,1,1,3,3,3-hexafluoro-2-(2-methylbutoxy)propan-2-yl]cyclohexane?
The InChIKey is JVRNIDDQGBHWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F6O/c1-3-14(2)13-27-18(19(21,22)23,20(24,25)26)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h14-17H,3-13H2,1-2H3.
What are the key properties of 1-cyclohexyl-4-[1,1,1,3,3,3-hexafluoro-2-(2-methylbutoxy)propan-2-yl]cyclohexane?
1-cyclohexyl-4-[1,1,1,3,3,3-hexafluoro-2-(2-methylbutoxy)propan-2-yl]cyclohexane has a molecular weight of 402.46 g/mol, XLogP of 7.30, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-[1,1,1,3,3,3-hexafluoro-2-(2-methylbutoxy)propan-2-yl]cyclohexane is sourced from PubChem (CID 59716101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).