3-[2-fluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoro-2-methylbutoxy)propoxy]-3-methyl-2-(trifluoromethyl)butoxy]propane-1,2-diol

C17H23F13O5 — CID 89145259

IUPAC3-[2-fluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoro-2-methylbutoxy)propoxy]-3-methyl-2-(trifluoromethyl)butoxy]propane-1,2-diol
SMILESCCC(C)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(C)(C)C(F)(COCC(O)CO)C(F)(F)F
InChIInChI=1S/C17H23F13O5/c1-5-11(4,18)16(27,28)35-13(20,15(24,25)26)17(29,30)34-10(2,3)12(19,14(21,22)23)8-33-7-9(32)6-31/h9,31-32H,5-8H2,1-4H3
InChIKeyZXSWQUGRHIXICF-UHFFFAOYSA-N
MW554.34 g/mol
LogP4.99
Rot. Bonds13

About 3-[2-fluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoro-2-methylbutoxy)propoxy]-3-methyl-2-(trifluoromethyl)butoxy]propane-1,2-diol

3-[2-fluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoro-2-methylbutoxy)propoxy]-3-methyl-2-(trifluoromethyl)butoxy]propane-1,2-diol (PubChem CID 89145259) has the molecular formula C17H23F13O5 and a molecular weight of 554.34 g/mol. Its IUPAC name is 3-[2-fluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoro-2-methylbutoxy)propoxy]-3-methyl-2-(trifluoromethyl)butoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-fluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoro-2-methylbutoxy)propoxy]-3-methyl-2-(trifluoromethyl)butoxy]propane-1,2-diol
PubChem CID89145259
Molecular FormulaC17H23F13O5
Molecular Weight554.34 g/mol
Exact Mass554.13
IUPAC Name3-[2-fluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoro-2-methylbutoxy)propoxy]-3-methyl-2-(trifluoromethyl)butoxy]propane-1,2-diol
SMILESCCC(C)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(C)(C)C(F)(COCC(O)CO)C(F)(F)F
InChIInChI=1S/C17H23F13O5/c1-5-11(4,18)16(27,28)35-13(20,15(24,25)26)17(29,30)34-10(2,3)12(19,14(21,22)23)8-33-7-9(32)6-31/h9,31-32H,5-8H2,1-4H3
InChIKeyZXSWQUGRHIXICF-UHFFFAOYSA-N
XLogP4.99
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.34
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-fluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoro-2-methylbutoxy)propoxy]-3-methyl-2-(trifluoromethyl)butoxy]propane-1,2-diol with MolForge

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Related Compounds

1,1,1-Trifluoro-3-methyl-3-(2-propoxyethoxy)-2-(trifluoromethyl)butan-2-ol
CID 57558644
3-(2-Ethoxyethoxy)-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol
CID 57558658
3-Butan-2-yloxy-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol
CID 59030179
3-[2-[2-(Hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]ethoxy]-2-methyl-2-(2,2,3,3,3-pentafluoropropoxymethyl)butan-1-ol
CID 59289990
2-[2-[Difluoro-(2,3,3,4,4,4-hexafluoro-1-hydroxybutan-2-yl)oxymethyl]-1,1,3,3-tetrafluoro-3-(2,3,3,4,4,4-hexafluoro-1-hydroxybutan-2-yl)oxy-2-methylpropoxy]-2,3,3,4,4,4-hexafluorobutan-1-ol
CID 59628152
1-(1,1,1,3,3,3-Hexafluoro-2-methylpropan-2-yl)oxybutan-2-ol
CID 59716047
1,1,1,5,5,5-Hexafluoro-4-(2-hydroxypropoxy)-2,4-bis(trifluoromethyl)pentan-2-ol
CID 59911895
1,1,1,5,5,5-Hexafluoro-4-[3-[1,1,1,5,5,5-hexafluoro-4-(oxiran-2-ylmethoxy)-2,4-bis(trifluoromethyl)pentan-2-yl]oxy-2-hydroxypropoxy]-2,4-bis(trifluoromethyl)pentan-2-ol
CID 59911896
2-Fluoro-3-methyl-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2,2,3,4,4,5-octafluoro-1-hydroxypentan-3-yl)oxy-2-(trifluoromethyl)butoxy]butan-1-ol
CID 88576781
3-(1,3-Dihydroxypropan-2-yloxy)-2-(fluoromethyl)butane-1,2-diol
CID 88597096
1,1-Difluoro-2-(2-methyl-4-propan-2-yloxybutan-2-yl)oxyethanol
CID 88859254
2,2-Difluoro-2-[3,3,4,4-tetrafluoro-2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethanol
CID 89027942

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoro-2-methylbutoxy)propoxy]-3-methyl-2-(trifluoromethyl)butoxy]propane-1,2-diol?
The IUPAC name of 3-[2-fluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoro-2-methylbutoxy)propoxy]-3-methyl-2-(trifluoromethyl)butoxy]propane-1,2-diol (CID 89145259) is 3-[2-fluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoro-2-methylbutoxy)propoxy]-3-methyl-2-(trifluoromethyl)butoxy]propane-1,2-diol.
What is the SMILES notation for 3-[2-fluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoro-2-methylbutoxy)propoxy]-3-methyl-2-(trifluoromethyl)butoxy]propane-1,2-diol?
The canonical SMILES for 3-[2-fluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoro-2-methylbutoxy)propoxy]-3-methyl-2-(trifluoromethyl)butoxy]propane-1,2-diol is CCC(C)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(C)(C)C(F)(COCC(O)CO)C(F)(F)F.
What is the InChIKey of 3-[2-fluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoro-2-methylbutoxy)propoxy]-3-methyl-2-(trifluoromethyl)butoxy]propane-1,2-diol?
The InChIKey is ZXSWQUGRHIXICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F13O5/c1-5-11(4,18)16(27,28)35-13(20,15(24,25)26)17(29,30)34-10(2,3)12(19,14(21,22)23)8-33-7-9(32)6-31/h9,31-32H,5-8H2,1-4H3.
What are the key properties of 3-[2-fluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoro-2-methylbutoxy)propoxy]-3-methyl-2-(trifluoromethyl)butoxy]propane-1,2-diol?
3-[2-fluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoro-2-methylbutoxy)propoxy]-3-methyl-2-(trifluoromethyl)butoxy]propane-1,2-diol has a molecular weight of 554.34 g/mol, XLogP of 4.99, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoro-2-methylbutoxy)propoxy]-3-methyl-2-(trifluoromethyl)butoxy]propane-1,2-diol is sourced from PubChem (CID 89145259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).