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

C19H27F13O5 — CID 89145283

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

3-[2-fluoro-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-2-(trifluoromethyl)-3-(1,1,2-trifluoro-2-methylbutoxy)butoxy]butoxy]propane-1,2-diol (PubChem CID 89145283) has the molecular formula C19H27F13O5 and a molecular weight of 582.39 g/mol. Its IUPAC name is 3-[2-fluoro-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-2-(trifluoromethyl)-3-(1,1,2-trifluoro-2-methylbutoxy)butoxy]butoxy]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[2-fluoro-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-2-(trifluoromethyl)-3-(1,1,2-trifluoro-2-methylbutoxy)butoxy]butoxy]propane-1,2-diol
• PubChem CID: 89145283
• Molecular Formula: C19H27F13O5
• Molecular Weight: 582.39 g/mol
• Exact Mass: 582.17
• IUPAC Name: 3-[2-fluoro-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-2-(trifluoromethyl)-3-(1,1,2-trifluoro-2-methylbutoxy)butoxy]butoxy]propane-1,2-diol
• SMILES: CCC(C)(F)C(F)(F)OC(C)(C)C(F)(C(F)(F)F)C(F)(F)OC(C)C(F)(COCC(O)CO)C(F)(F)F
• InChI: InChI=1S/C19H27F13O5/c1-6-13(5,20)18(29,30)37-12(3,4)15(22,17(26,27)28)19(31,32)36-10(2)14(21,16(23,24)25)9-35-8-11(34)7-33/h10-11,33-34H,6-9H2,1-5H3
• InChIKey: DPQBNUHRDZMCLS-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 68.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.39
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-2-(trifluoromethyl)-3-(1,1,2-trifluoro-2-methylbutoxy)butoxy]butoxy]propane-1,2-diol?

The IUPAC name of 3-[2-fluoro-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-2-(trifluoromethyl)-3-(1,1,2-trifluoro-2-methylbutoxy)butoxy]butoxy]propane-1,2-diol (CID 89145283) is 3-[2-fluoro-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-2-(trifluoromethyl)-3-(1,1,2-trifluoro-2-methylbutoxy)butoxy]butoxy]propane-1,2-diol.

What is the SMILES notation for 3-[2-fluoro-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-2-(trifluoromethyl)-3-(1,1,2-trifluoro-2-methylbutoxy)butoxy]butoxy]propane-1,2-diol?

The canonical SMILES for 3-[2-fluoro-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-2-(trifluoromethyl)-3-(1,1,2-trifluoro-2-methylbutoxy)butoxy]butoxy]propane-1,2-diol is CCC(C)(F)C(F)(F)OC(C)(C)C(F)(C(F)(F)F)C(F)(F)OC(C)C(F)(COCC(O)CO)C(F)(F)F.

What is the InChIKey of 3-[2-fluoro-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-2-(trifluoromethyl)-3-(1,1,2-trifluoro-2-methylbutoxy)butoxy]butoxy]propane-1,2-diol?

The InChIKey is DPQBNUHRDZMCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F13O5/c1-6-13(5,20)18(29,30)37-12(3,4)15(22,17(26,27)28)19(31,32)36-10(2)14(21,16(23,24)25)9-35-8-11(34)7-33/h10-11,33-34H,6-9H2,1-5H3.

What are the key properties of 3-[2-fluoro-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-2-(trifluoromethyl)-3-(1,1,2-trifluoro-2-methylbutoxy)butoxy]butoxy]propane-1,2-diol?

3-[2-fluoro-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-2-(trifluoromethyl)-3-(1,1,2-trifluoro-2-methylbutoxy)butoxy]butoxy]propane-1,2-diol has a molecular weight of 582.39 g/mol, XLogP of 5.42, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-fluoro-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-2-(trifluoromethyl)-3-(1,1,2-trifluoro-2-methylbutoxy)butoxy]butoxy]propane-1,2-diol is sourced from PubChem (CID 89145283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).