4-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]but-3-yn-1-ol

C12H13F3O2S — CID 66276786

IUPAC4-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]but-3-yn-1-ol
SMILESCC(OCc1ccc(C#CCCO)s1)C(F)(F)F
InChIInChI=1S/C12H13F3O2S/c1-9(12(13,14)15)17-8-11-6-5-10(18-11)4-2-3-7-16/h5-6,9,16H,3,7-8H2,1H3
InChIKeyCNKYMUWYLZEYPE-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.95
Rot. Bonds4

About 4-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]but-3-yn-1-ol

4-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]but-3-yn-1-ol (PubChem CID 66276786) has the molecular formula C12H13F3O2S and a molecular weight of 278.30 g/mol. Its IUPAC name is 4-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]but-3-yn-1-ol
PubChem CID66276786
Molecular FormulaC12H13F3O2S
Molecular Weight278.30 g/mol
Exact Mass278.06
IUPAC Name4-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]but-3-yn-1-ol
SMILESCC(OCc1ccc(C#CCCO)s1)C(F)(F)F
InChIInChI=1S/C12H13F3O2S/c1-9(12(13,14)15)17-8-11-6-5-10(18-11)4-2-3-7-16/h5-6,9,16H,3,7-8H2,1H3
InChIKeyCNKYMUWYLZEYPE-UHFFFAOYSA-N
XLogP2.95
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.95
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-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]but-3-yn-1-ol?
The IUPAC name of 4-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]but-3-yn-1-ol (CID 66276786) is 4-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]but-3-yn-1-ol is CC(OCc1ccc(C#CCCO)s1)C(F)(F)F.
What is the InChIKey of 4-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]but-3-yn-1-ol?
The InChIKey is CNKYMUWYLZEYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2S/c1-9(12(13,14)15)17-8-11-6-5-10(18-11)4-2-3-7-16/h5-6,9,16H,3,7-8H2,1H3.
What are the key properties of 4-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]but-3-yn-1-ol?
4-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]but-3-yn-1-ol has a molecular weight of 278.30 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]but-3-yn-1-ol is sourced from PubChem (CID 66276786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).