5,5,5-trifluoro-4-methyl-4-(1,1,1-trifluoro-5-hydroxy-2-methylpentan-2-yl)oxypentan-1-ol

C12H20F6O3 — CID 139626659

IUPAC5,5,5-trifluoro-4-methyl-4-(1,1,1-trifluoro-5-hydroxy-2-methylpentan-2-yl)oxypentan-1-ol
SMILESCC(CCCO)(OC(C)(CCCO)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H20F6O3/c1-9(5-3-7-19,11(13,14)15)21-10(2,6-4-8-20)12(16,17)18/h19-20H,3-8H2,1-2H3
InChIKeyOVRMXKOASQNMPF-UHFFFAOYSA-N
MW326.28 g/mol
LogP3.19
Rot. Bonds8

About 5,5,5-trifluoro-4-methyl-4-(1,1,1-trifluoro-5-hydroxy-2-methylpentan-2-yl)oxypentan-1-ol

5,5,5-trifluoro-4-methyl-4-(1,1,1-trifluoro-5-hydroxy-2-methylpentan-2-yl)oxypentan-1-ol (PubChem CID 139626659) has the molecular formula C12H20F6O3 and a molecular weight of 326.28 g/mol. Its IUPAC name is 5,5,5-trifluoro-4-methyl-4-(1,1,1-trifluoro-5-hydroxy-2-methylpentan-2-yl)oxypentan-1-ol.

Molecular Properties

Compound Name5,5,5-trifluoro-4-methyl-4-(1,1,1-trifluoro-5-hydroxy-2-methylpentan-2-yl)oxypentan-1-ol
PubChem CID139626659
Molecular FormulaC12H20F6O3
Molecular Weight326.28 g/mol
Exact Mass326.13
IUPAC Name5,5,5-trifluoro-4-methyl-4-(1,1,1-trifluoro-5-hydroxy-2-methylpentan-2-yl)oxypentan-1-ol
SMILESCC(CCCO)(OC(C)(CCCO)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H20F6O3/c1-9(5-3-7-19,11(13,14)15)21-10(2,6-4-8-20)12(16,17)18/h19-20H,3-8H2,1-2H3
InChIKeyOVRMXKOASQNMPF-UHFFFAOYSA-N
XLogP3.19
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-4-methyl-4-(1,1,1-trifluoro-5-hydroxy-2-methylpentan-2-yl)oxypentan-1-ol?
The IUPAC name of 5,5,5-trifluoro-4-methyl-4-(1,1,1-trifluoro-5-hydroxy-2-methylpentan-2-yl)oxypentan-1-ol (CID 139626659) is 5,5,5-trifluoro-4-methyl-4-(1,1,1-trifluoro-5-hydroxy-2-methylpentan-2-yl)oxypentan-1-ol.
What is the SMILES notation for 5,5,5-trifluoro-4-methyl-4-(1,1,1-trifluoro-5-hydroxy-2-methylpentan-2-yl)oxypentan-1-ol?
The canonical SMILES for 5,5,5-trifluoro-4-methyl-4-(1,1,1-trifluoro-5-hydroxy-2-methylpentan-2-yl)oxypentan-1-ol is CC(CCCO)(OC(C)(CCCO)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-4-methyl-4-(1,1,1-trifluoro-5-hydroxy-2-methylpentan-2-yl)oxypentan-1-ol?
The InChIKey is OVRMXKOASQNMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F6O3/c1-9(5-3-7-19,11(13,14)15)21-10(2,6-4-8-20)12(16,17)18/h19-20H,3-8H2,1-2H3.
What are the key properties of 5,5,5-trifluoro-4-methyl-4-(1,1,1-trifluoro-5-hydroxy-2-methylpentan-2-yl)oxypentan-1-ol?
5,5,5-trifluoro-4-methyl-4-(1,1,1-trifluoro-5-hydroxy-2-methylpentan-2-yl)oxypentan-1-ol has a molecular weight of 326.28 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-4-methyl-4-(1,1,1-trifluoro-5-hydroxy-2-methylpentan-2-yl)oxypentan-1-ol is sourced from PubChem (CID 139626659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).