[3,3,5,5-tetrafluoro-2-hydroxy-6,6-dimethyl-2-(trifluoromethyl)oxan-4-yl] 2-methylbutanoate

C13H17F7O4 — CID 88981389

IUPAC[3,3,5,5-tetrafluoro-2-hydroxy-6,6-dimethyl-2-(trifluoromethyl)oxan-4-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C(F)(F)C(C)(C)OC(O)(C(F)(F)F)C1(F)F
InChIInChI=1S/C13H17F7O4/c1-5-6(2)7(21)23-8-10(14,15)9(3,4)24-12(22,11(8,16)17)13(18,19)20/h6,8,22H,5H2,1-4H3
InChIKeyHZYWHANWULJVSM-UHFFFAOYSA-N
MW370.26 g/mol
LogP3.27
Rot. Bonds3

About [3,3,5,5-tetrafluoro-2-hydroxy-6,6-dimethyl-2-(trifluoromethyl)oxan-4-yl] 2-methylbutanoate

[3,3,5,5-tetrafluoro-2-hydroxy-6,6-dimethyl-2-(trifluoromethyl)oxan-4-yl] 2-methylbutanoate (PubChem CID 88981389) has the molecular formula C13H17F7O4 and a molecular weight of 370.26 g/mol. Its IUPAC name is [3,3,5,5-tetrafluoro-2-hydroxy-6,6-dimethyl-2-(trifluoromethyl)oxan-4-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[3,3,5,5-tetrafluoro-2-hydroxy-6,6-dimethyl-2-(trifluoromethyl)oxan-4-yl] 2-methylbutanoate
PubChem CID88981389
Molecular FormulaC13H17F7O4
Molecular Weight370.26 g/mol
Exact Mass370.10
IUPAC Name[3,3,5,5-tetrafluoro-2-hydroxy-6,6-dimethyl-2-(trifluoromethyl)oxan-4-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C(F)(F)C(C)(C)OC(O)(C(F)(F)F)C1(F)F
InChIInChI=1S/C13H17F7O4/c1-5-6(2)7(21)23-8-10(14,15)9(3,4)24-12(22,11(8,16)17)13(18,19)20/h6,8,22H,5H2,1-4H3
InChIKeyHZYWHANWULJVSM-UHFFFAOYSA-N
XLogP3.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3,3,5,5-tetrafluoro-2-hydroxy-6,6-dimethyl-2-(trifluoromethyl)oxan-4-yl] 2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3,3,5,5-tetrafluoro-2-hydroxy-6,6-dimethyl-2-(trifluoromethyl)oxan-4-yl] 2-methylbutanoate?
The IUPAC name of [3,3,5,5-tetrafluoro-2-hydroxy-6,6-dimethyl-2-(trifluoromethyl)oxan-4-yl] 2-methylbutanoate (CID 88981389) is [3,3,5,5-tetrafluoro-2-hydroxy-6,6-dimethyl-2-(trifluoromethyl)oxan-4-yl] 2-methylbutanoate.
What is the SMILES notation for [3,3,5,5-tetrafluoro-2-hydroxy-6,6-dimethyl-2-(trifluoromethyl)oxan-4-yl] 2-methylbutanoate?
The canonical SMILES for [3,3,5,5-tetrafluoro-2-hydroxy-6,6-dimethyl-2-(trifluoromethyl)oxan-4-yl] 2-methylbutanoate is CCC(C)C(=O)OC1C(F)(F)C(C)(C)OC(O)(C(F)(F)F)C1(F)F.
What is the InChIKey of [3,3,5,5-tetrafluoro-2-hydroxy-6,6-dimethyl-2-(trifluoromethyl)oxan-4-yl] 2-methylbutanoate?
The InChIKey is HZYWHANWULJVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F7O4/c1-5-6(2)7(21)23-8-10(14,15)9(3,4)24-12(22,11(8,16)17)13(18,19)20/h6,8,22H,5H2,1-4H3.
What are the key properties of [3,3,5,5-tetrafluoro-2-hydroxy-6,6-dimethyl-2-(trifluoromethyl)oxan-4-yl] 2-methylbutanoate?
[3,3,5,5-tetrafluoro-2-hydroxy-6,6-dimethyl-2-(trifluoromethyl)oxan-4-yl] 2-methylbutanoate has a molecular weight of 370.26 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,5,5-tetrafluoro-2-hydroxy-6,6-dimethyl-2-(trifluoromethyl)oxan-4-yl] 2-methylbutanoate is sourced from PubChem (CID 88981389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).