1-[4,4,7,8,8,8-hexafluoro-3,5,5-trimethyl-7-(trifluoromethyl)octan-3-yl]oxypropan-2-ol

C15H23F9O2 — CID 170368287

IUPAC1-[4,4,7,8,8,8-hexafluoro-3,5,5-trimethyl-7-(trifluoromethyl)octan-3-yl]oxypropan-2-ol
SMILESCCC(C)(OCC(C)O)C(F)(F)C(C)(C)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H23F9O2/c1-6-11(5,26-7-9(2)25)13(17,18)10(3,4)8-12(16,14(19,20)21)15(22,23)24/h9,25H,6-8H2,1-5H3
InChIKeyKFIGGTFYPDZNHM-UHFFFAOYSA-N
MW406.33 g/mol
LogP5.44
Rot. Bonds8

About 1-[4,4,7,8,8,8-hexafluoro-3,5,5-trimethyl-7-(trifluoromethyl)octan-3-yl]oxypropan-2-ol

1-[4,4,7,8,8,8-hexafluoro-3,5,5-trimethyl-7-(trifluoromethyl)octan-3-yl]oxypropan-2-ol (PubChem CID 170368287) has the molecular formula C15H23F9O2 and a molecular weight of 406.33 g/mol. Its IUPAC name is 1-[4,4,7,8,8,8-hexafluoro-3,5,5-trimethyl-7-(trifluoromethyl)octan-3-yl]oxypropan-2-ol.

Molecular Properties

Compound Name1-[4,4,7,8,8,8-hexafluoro-3,5,5-trimethyl-7-(trifluoromethyl)octan-3-yl]oxypropan-2-ol
PubChem CID170368287
Molecular FormulaC15H23F9O2
Molecular Weight406.33 g/mol
Exact Mass406.16
IUPAC Name1-[4,4,7,8,8,8-hexafluoro-3,5,5-trimethyl-7-(trifluoromethyl)octan-3-yl]oxypropan-2-ol
SMILESCCC(C)(OCC(C)O)C(F)(F)C(C)(C)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H23F9O2/c1-6-11(5,26-7-9(2)25)13(17,18)10(3,4)8-12(16,14(19,20)21)15(22,23)24/h9,25H,6-8H2,1-5H3
InChIKeyKFIGGTFYPDZNHM-UHFFFAOYSA-N
XLogP5.44
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.33
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4,7,8,8,8-hexafluoro-3,5,5-trimethyl-7-(trifluoromethyl)octan-3-yl]oxypropan-2-ol?
The IUPAC name of 1-[4,4,7,8,8,8-hexafluoro-3,5,5-trimethyl-7-(trifluoromethyl)octan-3-yl]oxypropan-2-ol (CID 170368287) is 1-[4,4,7,8,8,8-hexafluoro-3,5,5-trimethyl-7-(trifluoromethyl)octan-3-yl]oxypropan-2-ol.
What is the SMILES notation for 1-[4,4,7,8,8,8-hexafluoro-3,5,5-trimethyl-7-(trifluoromethyl)octan-3-yl]oxypropan-2-ol?
The canonical SMILES for 1-[4,4,7,8,8,8-hexafluoro-3,5,5-trimethyl-7-(trifluoromethyl)octan-3-yl]oxypropan-2-ol is CCC(C)(OCC(C)O)C(F)(F)C(C)(C)CC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[4,4,7,8,8,8-hexafluoro-3,5,5-trimethyl-7-(trifluoromethyl)octan-3-yl]oxypropan-2-ol?
The InChIKey is KFIGGTFYPDZNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F9O2/c1-6-11(5,26-7-9(2)25)13(17,18)10(3,4)8-12(16,14(19,20)21)15(22,23)24/h9,25H,6-8H2,1-5H3.
What are the key properties of 1-[4,4,7,8,8,8-hexafluoro-3,5,5-trimethyl-7-(trifluoromethyl)octan-3-yl]oxypropan-2-ol?
1-[4,4,7,8,8,8-hexafluoro-3,5,5-trimethyl-7-(trifluoromethyl)octan-3-yl]oxypropan-2-ol has a molecular weight of 406.33 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4,7,8,8,8-hexafluoro-3,5,5-trimethyl-7-(trifluoromethyl)octan-3-yl]oxypropan-2-ol is sourced from PubChem (CID 170368287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).