2-ethoxy-1,1,1-trifluoropent-3-yn-2-ol;1,1,1-trifluoropent-3-yne-2,2-diol

C12H14F6O4 — CID 158036379

IUPAC2-ethoxy-1,1,1-trifluoropent-3-yn-2-ol;1,1,1-trifluoropent-3-yne-2,2-diol
SMILESCC#CC(O)(O)C(F)(F)F.CC#CC(O)(OCC)C(F)(F)F
InChIInChI=1S/C7H9F3O2.C5H5F3O2/c1-3-5-6(11,12-4-2)7(8,9)10;1-2-3-4(9,10)5(6,7)8/h11H,4H2,1-2H3;9-10H,1H3
InChIKeyFHUIICTWRSUJND-UHFFFAOYSA-N
MW336.23 g/mol
LogP1.55
Rot. Bonds2

About 2-ethoxy-1,1,1-trifluoropent-3-yn-2-ol;1,1,1-trifluoropent-3-yne-2,2-diol

2-ethoxy-1,1,1-trifluoropent-3-yn-2-ol;1,1,1-trifluoropent-3-yne-2,2-diol (PubChem CID 158036379) has the molecular formula C12H14F6O4 and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-ethoxy-1,1,1-trifluoropent-3-yn-2-ol;1,1,1-trifluoropent-3-yne-2,2-diol.

Molecular Properties

Compound Name2-ethoxy-1,1,1-trifluoropent-3-yn-2-ol;1,1,1-trifluoropent-3-yne-2,2-diol
PubChem CID158036379
Molecular FormulaC12H14F6O4
Molecular Weight336.23 g/mol
Exact Mass336.08
IUPAC Name2-ethoxy-1,1,1-trifluoropent-3-yn-2-ol;1,1,1-trifluoropent-3-yne-2,2-diol
SMILESCC#CC(O)(O)C(F)(F)F.CC#CC(O)(OCC)C(F)(F)F
InChIInChI=1S/C7H9F3O2.C5H5F3O2/c1-3-5-6(11,12-4-2)7(8,9)10;1-2-3-4(9,10)5(6,7)8/h11H,4H2,1-2H3;9-10H,1H3
InChIKeyFHUIICTWRSUJND-UHFFFAOYSA-N
XLogP1.55
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1,1,1-trifluoropent-3-yn-2-ol;1,1,1-trifluoropent-3-yne-2,2-diol?
The IUPAC name of 2-ethoxy-1,1,1-trifluoropent-3-yn-2-ol;1,1,1-trifluoropent-3-yne-2,2-diol (CID 158036379) is 2-ethoxy-1,1,1-trifluoropent-3-yn-2-ol;1,1,1-trifluoropent-3-yne-2,2-diol.
What is the SMILES notation for 2-ethoxy-1,1,1-trifluoropent-3-yn-2-ol;1,1,1-trifluoropent-3-yne-2,2-diol?
The canonical SMILES for 2-ethoxy-1,1,1-trifluoropent-3-yn-2-ol;1,1,1-trifluoropent-3-yne-2,2-diol is CC#CC(O)(O)C(F)(F)F.CC#CC(O)(OCC)C(F)(F)F.
What is the InChIKey of 2-ethoxy-1,1,1-trifluoropent-3-yn-2-ol;1,1,1-trifluoropent-3-yne-2,2-diol?
The InChIKey is FHUIICTWRSUJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O2.C5H5F3O2/c1-3-5-6(11,12-4-2)7(8,9)10;1-2-3-4(9,10)5(6,7)8/h11H,4H2,1-2H3;9-10H,1H3.
What are the key properties of 2-ethoxy-1,1,1-trifluoropent-3-yn-2-ol;1,1,1-trifluoropent-3-yne-2,2-diol?
2-ethoxy-1,1,1-trifluoropent-3-yn-2-ol;1,1,1-trifluoropent-3-yne-2,2-diol has a molecular weight of 336.23 g/mol, XLogP of 1.55, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1,1,1-trifluoropent-3-yn-2-ol;1,1,1-trifluoropent-3-yne-2,2-diol is sourced from PubChem (CID 158036379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).