1-methyl-1-[1,1,1-trifluoro-2-(1-methylcyclohexyl)oxy-3-(trifluoromethyl)undecan-2-yl]oxycyclohexane

C26H44F6O2 — CID 152563114

IUPAC1-methyl-1-[1,1,1-trifluoro-2-(1-methylcyclohexyl)oxy-3-(trifluoromethyl)undecan-2-yl]oxycyclohexane
SMILESCCCCCCCCC(C(F)(F)F)C(OC1(C)CCCCC1)(OC1(C)CCCCC1)C(F)(F)F
InChIInChI=1S/C26H44F6O2/c1-4-5-6-7-8-11-16-21(25(27,28)29)24(26(30,31)32,33-22(2)17-12-9-13-18-22)34-23(3)19-14-10-15-20-23/h21H,4-20H2,1-3H3
InChIKeyYPXKUAWIYFJFAP-UHFFFAOYSA-N
MW502.62 g/mol
LogP9.65
Rot. Bonds12

About 1-methyl-1-[1,1,1-trifluoro-2-(1-methylcyclohexyl)oxy-3-(trifluoromethyl)undecan-2-yl]oxycyclohexane

1-methyl-1-[1,1,1-trifluoro-2-(1-methylcyclohexyl)oxy-3-(trifluoromethyl)undecan-2-yl]oxycyclohexane (PubChem CID 152563114) has the molecular formula C26H44F6O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 1-methyl-1-[1,1,1-trifluoro-2-(1-methylcyclohexyl)oxy-3-(trifluoromethyl)undecan-2-yl]oxycyclohexane.

Molecular Properties

Compound Name1-methyl-1-[1,1,1-trifluoro-2-(1-methylcyclohexyl)oxy-3-(trifluoromethyl)undecan-2-yl]oxycyclohexane
PubChem CID152563114
Molecular FormulaC26H44F6O2
Molecular Weight502.62 g/mol
Exact Mass502.32
IUPAC Name1-methyl-1-[1,1,1-trifluoro-2-(1-methylcyclohexyl)oxy-3-(trifluoromethyl)undecan-2-yl]oxycyclohexane
SMILESCCCCCCCCC(C(F)(F)F)C(OC1(C)CCCCC1)(OC1(C)CCCCC1)C(F)(F)F
InChIInChI=1S/C26H44F6O2/c1-4-5-6-7-8-11-16-21(25(27,28)29)24(26(30,31)32,33-22(2)17-12-9-13-18-22)34-23(3)19-14-10-15-20-23/h21H,4-20H2,1-3H3
InChIKeyYPXKUAWIYFJFAP-UHFFFAOYSA-N
XLogP9.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-2-(trifluoromethyl)octane
CID 87708107
1,1,1-trifluoro-2-(trifluoromethyl)undecane
CID 150236240
1-[2-methyl-1,1-bis[[1-(trifluoromethyl)cyclohexyl]oxy]decoxy]-1-(trifluoromethyl)cyclohexane
CID 152633194
1-(1-methylcyclopentyl)heptan-1-ol
CID 115783527
1-(1-methylcyclopentyl)nonan-1-ol
CID 115784043
1-(1-hydroxydodecyl)cyclohexan-1-ol
CID 23056048
1-(1-hydroxytridecyl)cyclohexan-1-ol
CID 103451628
2-(2,2,6,6-tetramethylpiperidin-1-yl)oxyoctan-1-amine
CID 62705896
(1-methylcyclohexyl)-octylphosphane
CID 174915939
1,1-dioctylcyclopentane
CID 54295272
1,1-dipentylcyclononane
CID 169026027
1,1-dihexadecylcyclopentane
CID 141255150

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[1,1,1-trifluoro-2-(1-methylcyclohexyl)oxy-3-(trifluoromethyl)undecan-2-yl]oxycyclohexane?
The IUPAC name of 1-methyl-1-[1,1,1-trifluoro-2-(1-methylcyclohexyl)oxy-3-(trifluoromethyl)undecan-2-yl]oxycyclohexane (CID 152563114) is 1-methyl-1-[1,1,1-trifluoro-2-(1-methylcyclohexyl)oxy-3-(trifluoromethyl)undecan-2-yl]oxycyclohexane.
What is the SMILES notation for 1-methyl-1-[1,1,1-trifluoro-2-(1-methylcyclohexyl)oxy-3-(trifluoromethyl)undecan-2-yl]oxycyclohexane?
The canonical SMILES for 1-methyl-1-[1,1,1-trifluoro-2-(1-methylcyclohexyl)oxy-3-(trifluoromethyl)undecan-2-yl]oxycyclohexane is CCCCCCCCC(C(F)(F)F)C(OC1(C)CCCCC1)(OC1(C)CCCCC1)C(F)(F)F.
What is the InChIKey of 1-methyl-1-[1,1,1-trifluoro-2-(1-methylcyclohexyl)oxy-3-(trifluoromethyl)undecan-2-yl]oxycyclohexane?
The InChIKey is YPXKUAWIYFJFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44F6O2/c1-4-5-6-7-8-11-16-21(25(27,28)29)24(26(30,31)32,33-22(2)17-12-9-13-18-22)34-23(3)19-14-10-15-20-23/h21H,4-20H2,1-3H3.
What are the key properties of 1-methyl-1-[1,1,1-trifluoro-2-(1-methylcyclohexyl)oxy-3-(trifluoromethyl)undecan-2-yl]oxycyclohexane?
1-methyl-1-[1,1,1-trifluoro-2-(1-methylcyclohexyl)oxy-3-(trifluoromethyl)undecan-2-yl]oxycyclohexane has a molecular weight of 502.62 g/mol, XLogP of 9.65, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[1,1,1-trifluoro-2-(1-methylcyclohexyl)oxy-3-(trifluoromethyl)undecan-2-yl]oxycyclohexane is sourced from PubChem (CID 152563114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).