3,3-difluoro-4,4-dimethyl-2-(trifluoromethyl)oxetan-2-ol;1,1,1,3,3-pentafluoro-4-hydroxy-4-methylpentan-2-one;1,1,1,3,3-pentafluoro-4-methylpentane-2,2,4-triol;hydrate

C18H25F15O8 — CID 158221842

IUPAC3,3-difluoro-4,4-dimethyl-2-(trifluoromethyl)oxetan-2-ol;1,1,1,3,3-pentafluoro-4-hydroxy-4-methylpentan-2-one;1,1,1,3,3-pentafluoro-4-methylpentane-2,2,4-triol;hydrate
SMILESCC(C)(O)C(F)(F)C(=O)C(F)(F)F.CC(C)(O)C(F)(F)C(O)(O)C(F)(F)F.CC1(C)OC(O)(C(F)(F)F)C1(F)F.O
InChIInChI=1S/C6H9F5O3.2C6H7F5O2.H2O/c1-3(2,12)4(7,8)5(13,14)6(9,10)11;1-3(2)4(7,8)5(12,13-3)6(9,10)11;1-4(2,13)5(7,8)3(12)6(9,10)11;/h12-14H,1-2H3;12H,1-2H3;13H,1-2H3;1H2
InChIKeyNYYKCMIXLBFFHK-UHFFFAOYSA-N
MW654.36 g/mol
LogP3.02
Rot. Bonds4

About 3,3-difluoro-4,4-dimethyl-2-(trifluoromethyl)oxetan-2-ol;1,1,1,3,3-pentafluoro-4-hydroxy-4-methylpentan-2-one;1,1,1,3,3-pentafluoro-4-methylpentane-2,2,4-triol;hydrate

3,3-difluoro-4,4-dimethyl-2-(trifluoromethyl)oxetan-2-ol;1,1,1,3,3-pentafluoro-4-hydroxy-4-methylpentan-2-one;1,1,1,3,3-pentafluoro-4-methylpentane-2,2,4-triol;hydrate (PubChem CID 158221842) has the molecular formula C18H25F15O8 and a molecular weight of 654.36 g/mol. Its IUPAC name is 3,3-difluoro-4,4-dimethyl-2-(trifluoromethyl)oxetan-2-ol;1,1,1,3,3-pentafluoro-4-hydroxy-4-methylpentan-2-one;1,1,1,3,3-pentafluoro-4-methylpentane-2,2,4-triol;hydrate.

Molecular Properties

Compound Name3,3-difluoro-4,4-dimethyl-2-(trifluoromethyl)oxetan-2-ol;1,1,1,3,3-pentafluoro-4-hydroxy-4-methylpentan-2-one;1,1,1,3,3-pentafluoro-4-methylpentane-2,2,4-triol;hydrate
PubChem CID158221842
Molecular FormulaC18H25F15O8
Molecular Weight654.36 g/mol
Exact Mass654.13
IUPAC Name3,3-difluoro-4,4-dimethyl-2-(trifluoromethyl)oxetan-2-ol;1,1,1,3,3-pentafluoro-4-hydroxy-4-methylpentan-2-one;1,1,1,3,3-pentafluoro-4-methylpentane-2,2,4-triol;hydrate
SMILESCC(C)(O)C(F)(F)C(=O)C(F)(F)F.CC(C)(O)C(F)(F)C(O)(O)C(F)(F)F.CC1(C)OC(O)(C(F)(F)F)C1(F)F.O
InChIInChI=1S/C6H9F5O3.2C6H7F5O2.H2O/c1-3(2,12)4(7,8)5(13,14)6(9,10)11;1-3(2)4(7,8)5(12,13-3)6(9,10)11;1-4(2,13)5(7,8)3(12)6(9,10)11;/h12-14H,1-2H3;12H,1-2H3;13H,1-2H3;1H2
InChIKeyNYYKCMIXLBFFHK-UHFFFAOYSA-N
XLogP3.02
TPSA158.95 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.36
LogP ≤ 53.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3,3-difluoro-4,4-dimethyl-2-(trifluoromethyl)oxetan-2-ol;1,1,1,3,3-pentafluoro-4-hydroxy-4-methylpentan-2-one;1,1,1,3,3-pentafluoro-4-methylpentane-2,2,4-triol;hydrate with MolForge

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Related Compounds

3,3,5,5-tetrafluoro-4,6-dimethyl-2,6-bis(trifluoromethyl)oxane-2,4-diol
CID 89153091
1,1,1,3,3-pentafluorobutan-2-one
CID 21483509
3,3,5,5-tetrafluoro-4,6,6-trimethyl-2-(trifluoromethyl)oxan-2-ol
CID 134222472
[2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] prop-2-enoate
CID 166810413
[2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-iodo-2-methylbutanoate
CID 134565476
2,2-difluoro-3-hydroxy-3-methylbutanoic acid
CID 10773173
[6-cyclohexyl-3,3-difluoro-2-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate;[3,3-difluoro-2-hydroxy-4,6-dimethyl-2,6-bis(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate
CID 90946029
[3,3,5,5-tetrafluoro-2-hydroxy-6,6-dimethyl-2-(trifluoromethyl)oxan-4-yl] 2-methylbutanoate
CID 88981389
2,3,3,3-tetrafluoro-2-[[2,3,5,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-1,4-dioxan-2-yl]oxy]propanoic acid
CID 163957329
[4-cyclohexyl-2-ethyl-3,3,5,5-tetrafluoro-6-hydroxy-2,6-bis(trifluoromethyl)oxan-4-yl] 2,2-dimethylbutanoate
CID 140503278
acetylene;2-(1,1-difluoroethyl)-4,4,5-trifluoro-2-methyl-5-(trifluoromethyl)-1,3-dioxolane
CID 163960521
2,4,4,5,5-pentamethyl-2-(trifluoromethyl)-1,3-dioxolane
CID 58961464

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4,4-dimethyl-2-(trifluoromethyl)oxetan-2-ol;1,1,1,3,3-pentafluoro-4-hydroxy-4-methylpentan-2-one;1,1,1,3,3-pentafluoro-4-methylpentane-2,2,4-triol;hydrate?
The IUPAC name of 3,3-difluoro-4,4-dimethyl-2-(trifluoromethyl)oxetan-2-ol;1,1,1,3,3-pentafluoro-4-hydroxy-4-methylpentan-2-one;1,1,1,3,3-pentafluoro-4-methylpentane-2,2,4-triol;hydrate (CID 158221842) is 3,3-difluoro-4,4-dimethyl-2-(trifluoromethyl)oxetan-2-ol;1,1,1,3,3-pentafluoro-4-hydroxy-4-methylpentan-2-one;1,1,1,3,3-pentafluoro-4-methylpentane-2,2,4-triol;hydrate.
What is the SMILES notation for 3,3-difluoro-4,4-dimethyl-2-(trifluoromethyl)oxetan-2-ol;1,1,1,3,3-pentafluoro-4-hydroxy-4-methylpentan-2-one;1,1,1,3,3-pentafluoro-4-methylpentane-2,2,4-triol;hydrate?
The canonical SMILES for 3,3-difluoro-4,4-dimethyl-2-(trifluoromethyl)oxetan-2-ol;1,1,1,3,3-pentafluoro-4-hydroxy-4-methylpentan-2-one;1,1,1,3,3-pentafluoro-4-methylpentane-2,2,4-triol;hydrate is CC(C)(O)C(F)(F)C(=O)C(F)(F)F.CC(C)(O)C(F)(F)C(O)(O)C(F)(F)F.CC1(C)OC(O)(C(F)(F)F)C1(F)F.O.
What is the InChIKey of 3,3-difluoro-4,4-dimethyl-2-(trifluoromethyl)oxetan-2-ol;1,1,1,3,3-pentafluoro-4-hydroxy-4-methylpentan-2-one;1,1,1,3,3-pentafluoro-4-methylpentane-2,2,4-triol;hydrate?
The InChIKey is NYYKCMIXLBFFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F5O3.2C6H7F5O2.H2O/c1-3(2,12)4(7,8)5(13,14)6(9,10)11;1-3(2)4(7,8)5(12,13-3)6(9,10)11;1-4(2,13)5(7,8)3(12)6(9,10)11;/h12-14H,1-2H3;12H,1-2H3;13H,1-2H3;1H2.
What are the key properties of 3,3-difluoro-4,4-dimethyl-2-(trifluoromethyl)oxetan-2-ol;1,1,1,3,3-pentafluoro-4-hydroxy-4-methylpentan-2-one;1,1,1,3,3-pentafluoro-4-methylpentane-2,2,4-triol;hydrate?
3,3-difluoro-4,4-dimethyl-2-(trifluoromethyl)oxetan-2-ol;1,1,1,3,3-pentafluoro-4-hydroxy-4-methylpentan-2-one;1,1,1,3,3-pentafluoro-4-methylpentane-2,2,4-triol;hydrate has a molecular weight of 654.36 g/mol, XLogP of 3.02, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4,4-dimethyl-2-(trifluoromethyl)oxetan-2-ol;1,1,1,3,3-pentafluoro-4-hydroxy-4-methylpentan-2-one;1,1,1,3,3-pentafluoro-4-methylpentane-2,2,4-triol;hydrate is sourced from PubChem (CID 158221842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).