3-[5-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]prop-2-yn-1-ol

C11H11F3O2S — CID 82956913

IUPAC3-[5-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(COCCC(F)(F)F)s1
InChIInChI=1S/C11H11F3O2S/c12-11(13,14)5-7-16-8-10-4-3-9(17-10)2-1-6-15/h3-4,15H,5-8H2
InChIKeyCTNNXKPMFFKCMA-UHFFFAOYSA-N
MW264.27 g/mol
LogP2.56
Rot. Bonds4

About 3-[5-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]prop-2-yn-1-ol

3-[5-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]prop-2-yn-1-ol (PubChem CID 82956913) has the molecular formula C11H11F3O2S and a molecular weight of 264.27 g/mol. Its IUPAC name is 3-[5-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]prop-2-yn-1-ol
PubChem CID82956913
Molecular FormulaC11H11F3O2S
Molecular Weight264.27 g/mol
Exact Mass264.04
IUPAC Name3-[5-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(COCCC(F)(F)F)s1
InChIInChI=1S/C11H11F3O2S/c12-11(13,14)5-7-16-8-10-4-3-9(17-10)2-1-6-15/h3-4,15H,5-8H2
InChIKeyCTNNXKPMFFKCMA-UHFFFAOYSA-N
XLogP2.56
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]prop-2-yn-1-ol (CID 82956913) is 3-[5-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]prop-2-yn-1-ol is OCC#Cc1ccc(COCCC(F)(F)F)s1.
What is the InChIKey of 3-[5-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]prop-2-yn-1-ol?
The InChIKey is CTNNXKPMFFKCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2S/c12-11(13,14)5-7-16-8-10-4-3-9(17-10)2-1-6-15/h3-4,15H,5-8H2.
What are the key properties of 3-[5-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]prop-2-yn-1-ol?
3-[5-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]prop-2-yn-1-ol has a molecular weight of 264.27 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 82956913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).