2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxy]-2-(2,2,2-trifluoroethoxymethyl)hexane

C16H31F3O2 — CID 89434575

IUPAC2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxy]-2-(2,2,2-trifluoroethoxymethyl)hexane
SMILESCCC(C)(C)CC(C)(COCC(F)(F)F)COC(C)(C)C
InChIInChI=1S/C16H31F3O2/c1-8-14(5,6)9-15(7,11-21-13(2,3)4)10-20-12-16(17,18)19/h8-12H2,1-7H3
InChIKeyOBRUGIRGZPZNJL-UHFFFAOYSA-N
MW312.42 g/mol
LogP5.21
Rot. Bonds8

About 2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxy]-2-(2,2,2-trifluoroethoxymethyl)hexane

2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxy]-2-(2,2,2-trifluoroethoxymethyl)hexane (PubChem CID 89434575) has the molecular formula C16H31F3O2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxy]-2-(2,2,2-trifluoroethoxymethyl)hexane.

Molecular Properties

Compound Name2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxy]-2-(2,2,2-trifluoroethoxymethyl)hexane
PubChem CID89434575
Molecular FormulaC16H31F3O2
Molecular Weight312.42 g/mol
Exact Mass312.23
IUPAC Name2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxy]-2-(2,2,2-trifluoroethoxymethyl)hexane
SMILESCCC(C)(C)CC(C)(COCC(F)(F)F)COC(C)(C)C
InChIInChI=1S/C16H31F3O2/c1-8-14(5,6)9-15(7,11-21-13(2,3)4)10-20-12-16(17,18)19/h8-12H2,1-7H3
InChIKeyOBRUGIRGZPZNJL-UHFFFAOYSA-N
XLogP5.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.42
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxy]-2-(2,2,2-trifluoroethoxymethyl)hexane?
The IUPAC name of 2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxy]-2-(2,2,2-trifluoroethoxymethyl)hexane (CID 89434575) is 2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxy]-2-(2,2,2-trifluoroethoxymethyl)hexane.
What is the SMILES notation for 2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxy]-2-(2,2,2-trifluoroethoxymethyl)hexane?
The canonical SMILES for 2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxy]-2-(2,2,2-trifluoroethoxymethyl)hexane is CCC(C)(C)CC(C)(COCC(F)(F)F)COC(C)(C)C.
What is the InChIKey of 2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxy]-2-(2,2,2-trifluoroethoxymethyl)hexane?
The InChIKey is OBRUGIRGZPZNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3O2/c1-8-14(5,6)9-15(7,11-21-13(2,3)4)10-20-12-16(17,18)19/h8-12H2,1-7H3.
What are the key properties of 2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxy]-2-(2,2,2-trifluoroethoxymethyl)hexane?
2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxy]-2-(2,2,2-trifluoroethoxymethyl)hexane has a molecular weight of 312.42 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxy]-2-(2,2,2-trifluoroethoxymethyl)hexane is sourced from PubChem (CID 89434575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).