2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol

C8H13F3O2 — CID 171417855

IUPAC2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol
SMILESC=CC(CO)(OC(C)C)C(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-4-7(5-12,8(9,10)11)13-6(2)3/h4,6,12H,1,5H2,2-3H3
InChIKeyXPWOWAIPSJLOJC-UHFFFAOYSA-N
MW198.18 g/mol
LogP1.89
Rot. Bonds4

About 2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol

2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol (PubChem CID 171417855) has the molecular formula C8H13F3O2 and a molecular weight of 198.18 g/mol. Its IUPAC name is 2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol.

Molecular Properties

Compound Name2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol
PubChem CID171417855
Molecular FormulaC8H13F3O2
Molecular Weight198.18 g/mol
Exact Mass198.09
IUPAC Name2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol
SMILESC=CC(CO)(OC(C)C)C(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-4-7(5-12,8(9,10)11)13-6(2)3/h4,6,12H,1,5H2,2-3H3
InChIKeyXPWOWAIPSJLOJC-UHFFFAOYSA-N
XLogP1.89
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,1-Difluoro-2-prop-2-enoxypenta-1,4-dien-3-ol
CID 134832234
(2R)-2-methyl-2-prop-2-enoxybut-3-en-1-ol
CID 10942539
(2R)-1-[(E)-4,4,4-trifluoro-3-methylbut-2-enoxy]but-3-en-2-ol
CID 88987836
2-[2-(1,1,1-Trifluoropenta-3,4-dien-2-yloxy)ethoxy]ethanol
CID 140216080
3-Fluoro-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol
CID 171417872
3-Fluoro-1-methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol
CID 171417884
1-Methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol
CID 171417885
(2R)-2-(3-hydroxybutoxy)-2-methylbut-3-en-1-ol
CID 100946656
2-(2,2,2-Trifluoroethoxy)but-3-en-1-ol
CID 71375310
3,3,4,4-Tetrafluoro-4-[1,1,2-trifluoro-1-(1-fluoroethenoxy)but-3-en-2-yl]oxybutan-2-ol
CID 90770114
1-Hydroxy-2-tert-butoxy-3-butene
CID 19025070
2-(2-Hydroxybut-3-enoxy)-2-methylbut-3-en-1-ol
CID 20697414

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol?
The IUPAC name of 2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol (CID 171417855) is 2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol.
What is the SMILES notation for 2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol?
The canonical SMILES for 2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol is C=CC(CO)(OC(C)C)C(F)(F)F.
What is the InChIKey of 2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol?
The InChIKey is XPWOWAIPSJLOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2/c1-4-7(5-12,8(9,10)11)13-6(2)3/h4,6,12H,1,5H2,2-3H3.
What are the key properties of 2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol?
2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol has a molecular weight of 198.18 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol is sourced from PubChem (CID 171417855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).