1-[2-methyl-1,1-bis[[1-(trifluoromethyl)cyclohexyl]oxy]decoxy]-1-(trifluoromethyl)cyclohexane

C32H51F9O3 — CID 152633194

IUPAC1-[2-methyl-1,1-bis[[1-(trifluoromethyl)cyclohexyl]oxy]decoxy]-1-(trifluoromethyl)cyclohexane
SMILESCCCCCCCCC(C)C(OC1(C(F)(F)F)CCCCC1)(OC1(C(F)(F)F)CCCCC1)OC1(C(F)(F)F)CCCCC1
InChIInChI=1S/C32H51F9O3/c1-3-4-5-6-7-11-18-25(2)29(42-26(30(33,34)35)19-12-8-13-20-26,43-27(31(36,37)38)21-14-9-15-22-27)44-28(32(39,40)41)23-16-10-17-24-28/h25H,3-24H2,1-2H3
InChIKeyZDYWCGQIQIYBPT-UHFFFAOYSA-N
MW654.74 g/mol
LogP11.87
Rot. Bonds14

About 1-[2-methyl-1,1-bis[[1-(trifluoromethyl)cyclohexyl]oxy]decoxy]-1-(trifluoromethyl)cyclohexane

1-[2-methyl-1,1-bis[[1-(trifluoromethyl)cyclohexyl]oxy]decoxy]-1-(trifluoromethyl)cyclohexane (PubChem CID 152633194) has the molecular formula C32H51F9O3 and a molecular weight of 654.74 g/mol. Its IUPAC name is 1-[2-methyl-1,1-bis[[1-(trifluoromethyl)cyclohexyl]oxy]decoxy]-1-(trifluoromethyl)cyclohexane.

Molecular Properties

Compound Name1-[2-methyl-1,1-bis[[1-(trifluoromethyl)cyclohexyl]oxy]decoxy]-1-(trifluoromethyl)cyclohexane
PubChem CID152633194
Molecular FormulaC32H51F9O3
Molecular Weight654.74 g/mol
Exact Mass654.37
IUPAC Name1-[2-methyl-1,1-bis[[1-(trifluoromethyl)cyclohexyl]oxy]decoxy]-1-(trifluoromethyl)cyclohexane
SMILESCCCCCCCCC(C)C(OC1(C(F)(F)F)CCCCC1)(OC1(C(F)(F)F)CCCCC1)OC1(C(F)(F)F)CCCCC1
InChIInChI=1S/C32H51F9O3/c1-3-4-5-6-7-11-18-25(2)29(42-26(30(33,34)35)19-12-8-13-20-26,43-27(31(36,37)38)21-14-9-15-22-27)44-28(32(39,40)41)23-16-10-17-24-28/h25H,3-24H2,1-2H3
InChIKeyZDYWCGQIQIYBPT-UHFFFAOYSA-N
XLogP11.87
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.74
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethoxy-1-(trifluoromethyl)cyclopentane
CID 164600656
1-methyl-1-[1,1,1-trifluoro-2-(1-methylcyclohexyl)oxy-3-(trifluoromethyl)undecan-2-yl]oxycyclohexane
CID 152563114
1-nonan-4-yl-1-(trifluoromethyl)cyclopentane
CID 155467501
2,2-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methylundecane
CID 151916088
1-(1-hydroxytridecyl)cyclohexan-1-ol
CID 103451628
benzene;1,1,1-triethoxy-2-methyldecane
CID 159401472
1-(1-hydroxydodecyl)cyclohexan-1-ol
CID 23056048
1,1,1-tributoxy-2-methyldecane;1,1,1-triethoxy-2-methyldecane
CID 159703510
2,2,3-trimethylundecane
CID 21285055
2-(2,3-dimethyldecan-2-yloxy)-2,3-dimethyldecane
CID 18444100
2,3-dimethylnonan-2-ylphosphane;hydroiodide
CID 173158055
1-(1-methoxycyclohexyl)undecan-1-amine
CID 116762708

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-1,1-bis[[1-(trifluoromethyl)cyclohexyl]oxy]decoxy]-1-(trifluoromethyl)cyclohexane?
The IUPAC name of 1-[2-methyl-1,1-bis[[1-(trifluoromethyl)cyclohexyl]oxy]decoxy]-1-(trifluoromethyl)cyclohexane (CID 152633194) is 1-[2-methyl-1,1-bis[[1-(trifluoromethyl)cyclohexyl]oxy]decoxy]-1-(trifluoromethyl)cyclohexane.
What is the SMILES notation for 1-[2-methyl-1,1-bis[[1-(trifluoromethyl)cyclohexyl]oxy]decoxy]-1-(trifluoromethyl)cyclohexane?
The canonical SMILES for 1-[2-methyl-1,1-bis[[1-(trifluoromethyl)cyclohexyl]oxy]decoxy]-1-(trifluoromethyl)cyclohexane is CCCCCCCCC(C)C(OC1(C(F)(F)F)CCCCC1)(OC1(C(F)(F)F)CCCCC1)OC1(C(F)(F)F)CCCCC1.
What is the InChIKey of 1-[2-methyl-1,1-bis[[1-(trifluoromethyl)cyclohexyl]oxy]decoxy]-1-(trifluoromethyl)cyclohexane?
The InChIKey is ZDYWCGQIQIYBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51F9O3/c1-3-4-5-6-7-11-18-25(2)29(42-26(30(33,34)35)19-12-8-13-20-26,43-27(31(36,37)38)21-14-9-15-22-27)44-28(32(39,40)41)23-16-10-17-24-28/h25H,3-24H2,1-2H3.
What are the key properties of 1-[2-methyl-1,1-bis[[1-(trifluoromethyl)cyclohexyl]oxy]decoxy]-1-(trifluoromethyl)cyclohexane?
1-[2-methyl-1,1-bis[[1-(trifluoromethyl)cyclohexyl]oxy]decoxy]-1-(trifluoromethyl)cyclohexane has a molecular weight of 654.74 g/mol, XLogP of 11.87, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-1,1-bis[[1-(trifluoromethyl)cyclohexyl]oxy]decoxy]-1-(trifluoromethyl)cyclohexane is sourced from PubChem (CID 152633194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).