4,4-dimethyl-2-(trifluoromethyl)oxan-2-ol

C8H13F3O2 — CID 59705893

IUPAC4,4-dimethyl-2-(trifluoromethyl)oxan-2-ol
SMILESCC1(C)CCOC(O)(C(F)(F)F)C1
InChIInChI=1S/C8H13F3O2/c1-6(2)3-4-13-7(12,5-6)8(9,10)11/h12H,3-5H2,1-2H3
InChIKeyRRSHFYDBNHNSTD-UHFFFAOYSA-N
MW198.18 g/mol
LogP2.07
Rot. Bonds

About 4,4-dimethyl-2-(trifluoromethyl)oxan-2-ol

4,4-dimethyl-2-(trifluoromethyl)oxan-2-ol (PubChem CID 59705893) has the molecular formula C8H13F3O2 and a molecular weight of 198.18 g/mol. Its IUPAC name is 4,4-dimethyl-2-(trifluoromethyl)oxan-2-ol.

Molecular Properties

Compound Name4,4-dimethyl-2-(trifluoromethyl)oxan-2-ol
PubChem CID59705893
Molecular FormulaC8H13F3O2
Molecular Weight198.18 g/mol
Exact Mass198.09
IUPAC Name4,4-dimethyl-2-(trifluoromethyl)oxan-2-ol
SMILESCC1(C)CCOC(O)(C(F)(F)F)C1
InChIInChI=1S/C8H13F3O2/c1-6(2)3-4-13-7(12,5-6)8(9,10)11/h12H,3-5H2,1-2H3
InChIKeyRRSHFYDBNHNSTD-UHFFFAOYSA-N
XLogP2.07
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(trifluoromethyl)oxan-2-ol?
The IUPAC name of 4,4-dimethyl-2-(trifluoromethyl)oxan-2-ol (CID 59705893) is 4,4-dimethyl-2-(trifluoromethyl)oxan-2-ol.
What is the SMILES notation for 4,4-dimethyl-2-(trifluoromethyl)oxan-2-ol?
The canonical SMILES for 4,4-dimethyl-2-(trifluoromethyl)oxan-2-ol is CC1(C)CCOC(O)(C(F)(F)F)C1.
What is the InChIKey of 4,4-dimethyl-2-(trifluoromethyl)oxan-2-ol?
The InChIKey is RRSHFYDBNHNSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2/c1-6(2)3-4-13-7(12,5-6)8(9,10)11/h12H,3-5H2,1-2H3.
What are the key properties of 4,4-dimethyl-2-(trifluoromethyl)oxan-2-ol?
4,4-dimethyl-2-(trifluoromethyl)oxan-2-ol has a molecular weight of 198.18 g/mol, XLogP of 2.07, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(trifluoromethyl)oxan-2-ol is sourced from PubChem (CID 59705893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).