4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2,4-trimethylpentan-1-ol

C12H17F9O2 — CID 89127782

IUPAC4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2,4-trimethylpentan-1-ol
SMILESCC(C)(CO)CC(C)(C)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F9O2/c1-7(2,6-22)5-8(3,4)23-9(10(13,14)15,11(16,17)18)12(19,20)21/h22H,5-6H2,1-4H3
InChIKeyFRZYITRQSFXRIR-UHFFFAOYSA-N
MW364.25 g/mol
LogP4.62
Rot. Bonds5

About 4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2,4-trimethylpentan-1-ol

4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2,4-trimethylpentan-1-ol (PubChem CID 89127782) has the molecular formula C12H17F9O2 and a molecular weight of 364.25 g/mol. Its IUPAC name is 4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2,4-trimethylpentan-1-ol.

Molecular Properties

Compound Name4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2,4-trimethylpentan-1-ol
PubChem CID89127782
Molecular FormulaC12H17F9O2
Molecular Weight364.25 g/mol
Exact Mass364.11
IUPAC Name4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2,4-trimethylpentan-1-ol
SMILESCC(C)(CO)CC(C)(C)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F9O2/c1-7(2,6-22)5-8(3,4)23-9(10(13,14)15,11(16,17)18)12(19,20)21/h22H,5-6H2,1-4H3
InChIKeyFRZYITRQSFXRIR-UHFFFAOYSA-N
XLogP4.62
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2,4-trimethylpentan-1-ol?
The IUPAC name of 4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2,4-trimethylpentan-1-ol (CID 89127782) is 4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2,4-trimethylpentan-1-ol.
What is the SMILES notation for 4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2,4-trimethylpentan-1-ol?
The canonical SMILES for 4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2,4-trimethylpentan-1-ol is CC(C)(CO)CC(C)(C)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2,4-trimethylpentan-1-ol?
The InChIKey is FRZYITRQSFXRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F9O2/c1-7(2,6-22)5-8(3,4)23-9(10(13,14)15,11(16,17)18)12(19,20)21/h22H,5-6H2,1-4H3.
What are the key properties of 4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2,4-trimethylpentan-1-ol?
4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2,4-trimethylpentan-1-ol has a molecular weight of 364.25 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2,4-trimethylpentan-1-ol is sourced from PubChem (CID 89127782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).