1-cyclohexyloxy-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexane;ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane

C25H42F12O — CID 91027100

IUPAC1-cyclohexyloxy-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexane;ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane
SMILESCC.CC.CC(C)(C(F)(F)F)C(F)(F)F.CC(C1CCC(OC2CCCCC2)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H24F6O.C5H6F6.2C2H6/c1-14(15(17,18)19,16(20,21)22)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12;1-3(2,4(6,7)8)5(9,10)11;2*1-2/h11-13H,2-10H2,1H3;1-2H3;2*1-2H3
InChIKeyAOSTXHWHHCWTBT-UHFFFAOYSA-N
MW586.59 g/mol
LogP11.22
Rot. Bonds3

About 1-cyclohexyloxy-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexane;ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane

1-cyclohexyloxy-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexane;ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane (PubChem CID 91027100) has the molecular formula C25H42F12O and a molecular weight of 586.59 g/mol. Its IUPAC name is 1-cyclohexyloxy-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexane;ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane.

Molecular Properties

Compound Name1-cyclohexyloxy-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexane;ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane
PubChem CID91027100
Molecular FormulaC25H42F12O
Molecular Weight586.59 g/mol
Exact Mass586.30
IUPAC Name1-cyclohexyloxy-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexane;ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane
SMILESCC.CC.CC(C)(C(F)(F)F)C(F)(F)F.CC(C1CCC(OC2CCCCC2)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H24F6O.C5H6F6.2C2H6/c1-14(15(17,18)19,16(20,21)22)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12;1-3(2,4(6,7)8)5(9,10)11;2*1-2/h11-13H,2-10H2,1H3;1-2H3;2*1-2H3
InChIKeyAOSTXHWHHCWTBT-UHFFFAOYSA-N
XLogP11.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.59
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxy-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexane;ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane?
The IUPAC name of 1-cyclohexyloxy-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexane;ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane (CID 91027100) is 1-cyclohexyloxy-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexane;ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane.
What is the SMILES notation for 1-cyclohexyloxy-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexane;ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane?
The canonical SMILES for 1-cyclohexyloxy-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexane;ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane is CC.CC.CC(C)(C(F)(F)F)C(F)(F)F.CC(C1CCC(OC2CCCCC2)CC1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-cyclohexyloxy-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexane;ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane?
The InChIKey is AOSTXHWHHCWTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F6O.C5H6F6.2C2H6/c1-14(15(17,18)19,16(20,21)22)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12;1-3(2,4(6,7)8)5(9,10)11;2*1-2/h11-13H,2-10H2,1H3;1-2H3;2*1-2H3.
What are the key properties of 1-cyclohexyloxy-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexane;ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane?
1-cyclohexyloxy-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexane;ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane has a molecular weight of 586.59 g/mol, XLogP of 11.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxy-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexane;ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane is sourced from PubChem (CID 91027100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).