1-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one

C14H10F3NO2S — CID 81310733

IUPAC1-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one
SMILESO=c1cccc(C(F)(F)F)n1Cc1sccc1C#CCO
InChIInChI=1S/C14H10F3NO2S/c15-14(16,17)12-4-1-5-13(20)18(12)9-11-10(3-2-7-19)6-8-21-11/h1,4-6,8,19H,7,9H2
InChIKeyIEFNDUGFGHCWSY-UHFFFAOYSA-N
MW313.30 g/mol
LogP2.32
Rot. Bonds2

About 1-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one

1-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one (PubChem CID 81310733) has the molecular formula C14H10F3NO2S and a molecular weight of 313.30 g/mol. Its IUPAC name is 1-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one
PubChem CID81310733
Molecular FormulaC14H10F3NO2S
Molecular Weight313.30 g/mol
Exact Mass313.04
IUPAC Name1-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one
SMILESO=c1cccc(C(F)(F)F)n1Cc1sccc1C#CCO
InChIInChI=1S/C14H10F3NO2S/c15-14(16,17)12-4-1-5-13(20)18(12)9-11-10(3-2-7-19)6-8-21-11/h1,4-6,8,19H,7,9H2
InChIKeyIEFNDUGFGHCWSY-UHFFFAOYSA-N
XLogP2.32
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one (CID 81310733) is 1-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one is O=c1cccc(C(F)(F)F)n1Cc1sccc1C#CCO.
What is the InChIKey of 1-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one?
The InChIKey is IEFNDUGFGHCWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO2S/c15-14(16,17)12-4-1-5-13(20)18(12)9-11-10(3-2-7-19)6-8-21-11/h1,4-6,8,19H,7,9H2.
What are the key properties of 1-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one?
1-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one has a molecular weight of 313.30 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 81310733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).