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

C8H12F4O2 — CID 171417872

IUPAC3-fluoro-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol
SMILESC=C(F)C(CO)(OC(C)C)C(F)(F)F
InChIInChI=1S/C8H12F4O2/c1-5(2)14-7(4-13,6(3)9)8(10,11)12/h5,13H,3-4H2,1-2H3
InChIKeyIRABOWAPKYOQAO-UHFFFAOYSA-N
MW216.17 g/mol
LogP2.19
Rot. Bonds4

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

3-fluoro-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol (PubChem CID 171417872) has the molecular formula C8H12F4O2 and a molecular weight of 216.17 g/mol. Its IUPAC name is 3-fluoro-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol.

Molecular Properties

Compound Name3-fluoro-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol
PubChem CID171417872
Molecular FormulaC8H12F4O2
Molecular Weight216.17 g/mol
Exact Mass216.08
IUPAC Name3-fluoro-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol
SMILESC=C(F)C(CO)(OC(C)C)C(F)(F)F
InChIInChI=1S/C8H12F4O2/c1-5(2)14-7(4-13,6(3)9)8(10,11)12/h5,13H,3-4H2,1-2H3
InChIKeyIRABOWAPKYOQAO-UHFFFAOYSA-N
XLogP2.19
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.17
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol?
The IUPAC name of 3-fluoro-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol (CID 171417872) is 3-fluoro-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol.
What is the SMILES notation for 3-fluoro-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol?
The canonical SMILES for 3-fluoro-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol is C=C(F)C(CO)(OC(C)C)C(F)(F)F.
What is the InChIKey of 3-fluoro-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol?
The InChIKey is IRABOWAPKYOQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F4O2/c1-5(2)14-7(4-13,6(3)9)8(10,11)12/h5,13H,3-4H2,1-2H3.
What are the key properties of 3-fluoro-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol?
3-fluoro-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol has a molecular weight of 216.17 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol is sourced from PubChem (CID 171417872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).