2,3-dimethyl-6-propyloxane;1,1,1-trifluoro-2,2-dimethylbutane

C16H31F3O — CID 91380177

IUPAC2,3-dimethyl-6-propyloxane;1,1,1-trifluoro-2,2-dimethylbutane
SMILESCCC(C)(C)C(F)(F)F.CCCC1CCC(C)C(C)O1
InChIInChI=1S/C10H20O.C6H11F3/c1-4-5-10-7-6-8(2)9(3)11-10;1-4-5(2,3)6(7,8)9/h8-10H,4-7H2,1-3H3;4H2,1-3H3
InChIKeyGTNURGLZWJHLJD-UHFFFAOYSA-N
MW296.42 g/mol
LogP5.97
Rot. Bonds3

About 2,3-dimethyl-6-propyloxane;1,1,1-trifluoro-2,2-dimethylbutane

2,3-dimethyl-6-propyloxane;1,1,1-trifluoro-2,2-dimethylbutane (PubChem CID 91380177) has the molecular formula C16H31F3O and a molecular weight of 296.42 g/mol. Its IUPAC name is 2,3-dimethyl-6-propyloxane;1,1,1-trifluoro-2,2-dimethylbutane.

Molecular Properties

Compound Name2,3-dimethyl-6-propyloxane;1,1,1-trifluoro-2,2-dimethylbutane
PubChem CID91380177
Molecular FormulaC16H31F3O
Molecular Weight296.42 g/mol
Exact Mass296.23
IUPAC Name2,3-dimethyl-6-propyloxane;1,1,1-trifluoro-2,2-dimethylbutane
SMILESCCC(C)(C)C(F)(F)F.CCCC1CCC(C)C(C)O1
InChIInChI=1S/C10H20O.C6H11F3/c1-4-5-10-7-6-8(2)9(3)11-10;1-4-5(2,3)6(7,8)9/h8-10H,4-7H2,1-3H3;4H2,1-3H3
InChIKeyGTNURGLZWJHLJD-UHFFFAOYSA-N
XLogP5.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.42
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2R,6S)-4-fluoro-2,6-di(propan-2-yl)oxane
CID 14492060
Difluorothromboxane
CID 129674200
(2R,4S)-2-tert-butyl-4-methyloxane
CID 132040256
2,2-Difluoro-3-methyl-6-[2-(4-methylcyclohexyl)ethyl]oxane
CID 54360002
2,2-Difluoro-3-methyl-6-(4-methylcyclohexyl)oxane
CID 54496843
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-methyl-7-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylnonan-3-yl)oxynonane
CID 56999091
2-Pentyl-5-[4-(trifluoromethyl)cyclohexyl]oxane
CID 57702264
[2-(Butan-2-yloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
CID 57806697
1-(4,4-Difluoro-5-methylhexyl)-1-(propan-2-yloxymethyl)cyclopropane
CID 58275558
7,7-Difluoro-2,2,8,8-tetramethyl-1-propan-2-yloxynonane
CID 58275561
1-(6,6-Difluoro-7-methyloctyl)-1-(propan-2-yloxymethyl)cyclobutane
CID 58275562
2,2-Difluoro-8,8-dimethyl-1-propan-2-yloxynonane
CID 58275565

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-6-propyloxane;1,1,1-trifluoro-2,2-dimethylbutane?
The IUPAC name of 2,3-dimethyl-6-propyloxane;1,1,1-trifluoro-2,2-dimethylbutane (CID 91380177) is 2,3-dimethyl-6-propyloxane;1,1,1-trifluoro-2,2-dimethylbutane.
What is the SMILES notation for 2,3-dimethyl-6-propyloxane;1,1,1-trifluoro-2,2-dimethylbutane?
The canonical SMILES for 2,3-dimethyl-6-propyloxane;1,1,1-trifluoro-2,2-dimethylbutane is CCC(C)(C)C(F)(F)F.CCCC1CCC(C)C(C)O1.
What is the InChIKey of 2,3-dimethyl-6-propyloxane;1,1,1-trifluoro-2,2-dimethylbutane?
The InChIKey is GTNURGLZWJHLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O.C6H11F3/c1-4-5-10-7-6-8(2)9(3)11-10;1-4-5(2,3)6(7,8)9/h8-10H,4-7H2,1-3H3;4H2,1-3H3.
What are the key properties of 2,3-dimethyl-6-propyloxane;1,1,1-trifluoro-2,2-dimethylbutane?
2,3-dimethyl-6-propyloxane;1,1,1-trifluoro-2,2-dimethylbutane has a molecular weight of 296.42 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-6-propyloxane;1,1,1-trifluoro-2,2-dimethylbutane is sourced from PubChem (CID 91380177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).