2-ethyl-2-(2,2,2-trifluoroethoxymethyl)hexane-1,4-diol

C11H21F3O3 — CID 146489947

IUPAC2-ethyl-2-(2,2,2-trifluoroethoxymethyl)hexane-1,4-diol
SMILESCCC(O)CC(CC)(CO)COCC(F)(F)F
InChIInChI=1S/C11H21F3O3/c1-3-9(16)5-10(4-2,6-15)7-17-8-11(12,13)14/h9,15-16H,3-8H2,1-2H3
InChIKeyWQOHZXNPALXGCB-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.12
Rot. Bonds8

About 2-ethyl-2-(2,2,2-trifluoroethoxymethyl)hexane-1,4-diol

2-ethyl-2-(2,2,2-trifluoroethoxymethyl)hexane-1,4-diol (PubChem CID 146489947) has the molecular formula C11H21F3O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-ethyl-2-(2,2,2-trifluoroethoxymethyl)hexane-1,4-diol.

Molecular Properties

Compound Name2-ethyl-2-(2,2,2-trifluoroethoxymethyl)hexane-1,4-diol
PubChem CID146489947
Molecular FormulaC11H21F3O3
Molecular Weight258.28 g/mol
Exact Mass258.14
IUPAC Name2-ethyl-2-(2,2,2-trifluoroethoxymethyl)hexane-1,4-diol
SMILESCCC(O)CC(CC)(CO)COCC(F)(F)F
InChIInChI=1S/C11H21F3O3/c1-3-9(16)5-10(4-2,6-15)7-17-8-11(12,13)14/h9,15-16H,3-8H2,1-2H3
InChIKeyWQOHZXNPALXGCB-UHFFFAOYSA-N
XLogP2.12
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-Di-(hydroxymethyl)-1,1,1-trifluorohexan-2-ol
CID 15021953
(2S)-1-fluoro-5-hexan-3-yloxy-3,3,5-trimethylhexan-2-ol
CID 89035680
1-Fluoro-5-hexan-3-yloxy-3,3,5-trimethylhexan-2-ol
CID 89181148
4,4,5,5,7,7,8-Heptafluoro-8-(1,1,2,3,3,3-hexafluoropropoxy)-3,3,6,6-tetramethyloctan-2-ol
CID 89214033
1,1-Difluoro-5,5-dimethylhexane-2,4-diol
CID 89226726
2,4-Dimethyl-2-(2,2,2-trifluoroethoxymethyl)pentane-1,4-diol
CID 89554169
1,1,1-Trifluoro-3-methyl-3-propylheptan-2-ol
CID 91033135
(4R)-2,4-dimethyl-4-(propan-2-yloxymethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-ol
CID 117636430
5,5-Bis[difluoro-(1,1,2,2-tetrafluoro-3-hydroxypropoxy)methyl]-3-ethyl-4,4,6,6-tetrafluoro-6-(1,1,2,2-tetrafluoro-3-hydroxypropoxy)hexan-3-ol
CID 117743178
2-Propyl-2-(3,3,3-trifluoropropyl)propane-1,3-diol
CID 118362258
5-(Butan-2-yloxymethyl)-6-[2-ethyl-2,4-dimethyl-4-(trifluoromethyl)hexoxy]-3,5-dimethylhexan-3-ol
CID 123447243
2,4-Dimethyl-4-(propan-2-yloxymethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-ol
CID 123683623

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(2,2,2-trifluoroethoxymethyl)hexane-1,4-diol?
The IUPAC name of 2-ethyl-2-(2,2,2-trifluoroethoxymethyl)hexane-1,4-diol (CID 146489947) is 2-ethyl-2-(2,2,2-trifluoroethoxymethyl)hexane-1,4-diol.
What is the SMILES notation for 2-ethyl-2-(2,2,2-trifluoroethoxymethyl)hexane-1,4-diol?
The canonical SMILES for 2-ethyl-2-(2,2,2-trifluoroethoxymethyl)hexane-1,4-diol is CCC(O)CC(CC)(CO)COCC(F)(F)F.
What is the InChIKey of 2-ethyl-2-(2,2,2-trifluoroethoxymethyl)hexane-1,4-diol?
The InChIKey is WQOHZXNPALXGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3O3/c1-3-9(16)5-10(4-2,6-15)7-17-8-11(12,13)14/h9,15-16H,3-8H2,1-2H3.
What are the key properties of 2-ethyl-2-(2,2,2-trifluoroethoxymethyl)hexane-1,4-diol?
2-ethyl-2-(2,2,2-trifluoroethoxymethyl)hexane-1,4-diol has a molecular weight of 258.28 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(2,2,2-trifluoroethoxymethyl)hexane-1,4-diol is sourced from PubChem (CID 146489947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).