4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)thiophen-3-yl]but-3-yn-1-ol

C12H10F6O2S — CID 102722667

IUPAC4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)thiophen-3-yl]but-3-yn-1-ol
SMILESOCCC#Cc1ccsc1COC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H10F6O2S/c13-11(14,15)10(12(16,17)18)20-7-9-8(4-6-21-9)3-1-2-5-19/h4,6,10,19H,2,5,7H2
InChIKeyJXEKODSMAXOLON-UHFFFAOYSA-N
MW332.27 g/mol
LogP3.49
Rot. Bonds4

About 4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)thiophen-3-yl]but-3-yn-1-ol

4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)thiophen-3-yl]but-3-yn-1-ol (PubChem CID 102722667) has the molecular formula C12H10F6O2S and a molecular weight of 332.27 g/mol. Its IUPAC name is 4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)thiophen-3-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)thiophen-3-yl]but-3-yn-1-ol
PubChem CID102722667
Molecular FormulaC12H10F6O2S
Molecular Weight332.27 g/mol
Exact Mass332.03
IUPAC Name4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)thiophen-3-yl]but-3-yn-1-ol
SMILESOCCC#Cc1ccsc1COC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H10F6O2S/c13-11(14,15)10(12(16,17)18)20-7-9-8(4-6-21-9)3-1-2-5-19/h4,6,10,19H,2,5,7H2
InChIKeyJXEKODSMAXOLON-UHFFFAOYSA-N
XLogP3.49
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)thiophen-3-yl]but-3-yn-1-ol?
The IUPAC name of 4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)thiophen-3-yl]but-3-yn-1-ol (CID 102722667) is 4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)thiophen-3-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)thiophen-3-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)thiophen-3-yl]but-3-yn-1-ol is OCCC#Cc1ccsc1COC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)thiophen-3-yl]but-3-yn-1-ol?
The InChIKey is JXEKODSMAXOLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6O2S/c13-11(14,15)10(12(16,17)18)20-7-9-8(4-6-21-9)3-1-2-5-19/h4,6,10,19H,2,5,7H2.
What are the key properties of 4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)thiophen-3-yl]but-3-yn-1-ol?
4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)thiophen-3-yl]but-3-yn-1-ol has a molecular weight of 332.27 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)thiophen-3-yl]but-3-yn-1-ol is sourced from PubChem (CID 102722667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).