2-[6-cyclohexyl-1,1,1-trifluoro-5-heptan-3-yloxy-5-methyl-2-(trifluoromethyl)hexan-2-yl]oxyoxane

C26H44F6O3 — CID 163753123

IUPAC2-[6-cyclohexyl-1,1,1-trifluoro-5-heptan-3-yloxy-5-methyl-2-(trifluoromethyl)hexan-2-yl]oxyoxane
SMILESCCCCC(CC)OC(C)(CCC(OC1CCCCO1)(C(F)(F)F)C(F)(F)F)CC1CCCCC1
InChIInChI=1S/C26H44F6O3/c1-4-6-14-21(5-2)34-23(3,19-20-12-8-7-9-13-20)16-17-24(25(27,28)29,26(30,31)32)35-22-15-10-11-18-33-22/h20-22H,4-19H2,1-3H3
InChIKeyLRTOHAIVTILGJB-UHFFFAOYSA-N
MW518.62 g/mol
LogP8.89
Rot. Bonds13

About 2-[6-cyclohexyl-1,1,1-trifluoro-5-heptan-3-yloxy-5-methyl-2-(trifluoromethyl)hexan-2-yl]oxyoxane

2-[6-cyclohexyl-1,1,1-trifluoro-5-heptan-3-yloxy-5-methyl-2-(trifluoromethyl)hexan-2-yl]oxyoxane (PubChem CID 163753123) has the molecular formula C26H44F6O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is 2-[6-cyclohexyl-1,1,1-trifluoro-5-heptan-3-yloxy-5-methyl-2-(trifluoromethyl)hexan-2-yl]oxyoxane.

Molecular Properties

Compound Name2-[6-cyclohexyl-1,1,1-trifluoro-5-heptan-3-yloxy-5-methyl-2-(trifluoromethyl)hexan-2-yl]oxyoxane
PubChem CID163753123
Molecular FormulaC26H44F6O3
Molecular Weight518.62 g/mol
Exact Mass518.32
IUPAC Name2-[6-cyclohexyl-1,1,1-trifluoro-5-heptan-3-yloxy-5-methyl-2-(trifluoromethyl)hexan-2-yl]oxyoxane
SMILESCCCCC(CC)OC(C)(CCC(OC1CCCCO1)(C(F)(F)F)C(F)(F)F)CC1CCCCC1
InChIInChI=1S/C26H44F6O3/c1-4-6-14-21(5-2)34-23(3,19-20-12-8-7-9-13-20)16-17-24(25(27,28)29,26(30,31)32)35-22-15-10-11-18-33-22/h20-22H,4-19H2,1-3H3
InChIKeyLRTOHAIVTILGJB-UHFFFAOYSA-N
XLogP8.89
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-cyclohexyl-1,1,1-trifluoro-5-heptan-3-yloxy-5-methyl-2-(trifluoromethyl)hexan-2-yl]oxyoxane?
The IUPAC name of 2-[6-cyclohexyl-1,1,1-trifluoro-5-heptan-3-yloxy-5-methyl-2-(trifluoromethyl)hexan-2-yl]oxyoxane (CID 163753123) is 2-[6-cyclohexyl-1,1,1-trifluoro-5-heptan-3-yloxy-5-methyl-2-(trifluoromethyl)hexan-2-yl]oxyoxane.
What is the SMILES notation for 2-[6-cyclohexyl-1,1,1-trifluoro-5-heptan-3-yloxy-5-methyl-2-(trifluoromethyl)hexan-2-yl]oxyoxane?
The canonical SMILES for 2-[6-cyclohexyl-1,1,1-trifluoro-5-heptan-3-yloxy-5-methyl-2-(trifluoromethyl)hexan-2-yl]oxyoxane is CCCCC(CC)OC(C)(CCC(OC1CCCCO1)(C(F)(F)F)C(F)(F)F)CC1CCCCC1.
What is the InChIKey of 2-[6-cyclohexyl-1,1,1-trifluoro-5-heptan-3-yloxy-5-methyl-2-(trifluoromethyl)hexan-2-yl]oxyoxane?
The InChIKey is LRTOHAIVTILGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44F6O3/c1-4-6-14-21(5-2)34-23(3,19-20-12-8-7-9-13-20)16-17-24(25(27,28)29,26(30,31)32)35-22-15-10-11-18-33-22/h20-22H,4-19H2,1-3H3.
What are the key properties of 2-[6-cyclohexyl-1,1,1-trifluoro-5-heptan-3-yloxy-5-methyl-2-(trifluoromethyl)hexan-2-yl]oxyoxane?
2-[6-cyclohexyl-1,1,1-trifluoro-5-heptan-3-yloxy-5-methyl-2-(trifluoromethyl)hexan-2-yl]oxyoxane has a molecular weight of 518.62 g/mol, XLogP of 8.89, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-cyclohexyl-1,1,1-trifluoro-5-heptan-3-yloxy-5-methyl-2-(trifluoromethyl)hexan-2-yl]oxyoxane is sourced from PubChem (CID 163753123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).