N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoro-N-prop-2-ynylacetamide

C9H10F3NO3S — CID 63374645

IUPACN-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoro-N-prop-2-ynylacetamide
SMILESC#CCN(C(=O)C(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H10F3NO3S/c1-2-4-13(8(14)9(10,11)12)7-3-5-17(15,16)6-7/h1,7H,3-6H2
InChIKeyLUHNOJWVDMYGOS-UHFFFAOYSA-N
MW269.24 g/mol
LogP0.20
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoro-N-prop-2-ynylacetamide

N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoro-N-prop-2-ynylacetamide (PubChem CID 63374645) has the molecular formula C9H10F3NO3S and a molecular weight of 269.24 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoro-N-prop-2-ynylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoro-N-prop-2-ynylacetamide
PubChem CID63374645
Molecular FormulaC9H10F3NO3S
Molecular Weight269.24 g/mol
Exact Mass269.03
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoro-N-prop-2-ynylacetamide
SMILESC#CCN(C(=O)C(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H10F3NO3S/c1-2-4-13(8(14)9(10,11)12)7-3-5-17(15,16)6-7/h1,7H,3-6H2
InChIKeyLUHNOJWVDMYGOS-UHFFFAOYSA-N
XLogP0.20
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.24
LogP ≤ 50.20
H-Bond Donors ≤ 50
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 N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoro-N-prop-2-ynylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoro-N-prop-2-ynylacetamide (CID 63374645) is N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoro-N-prop-2-ynylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoro-N-prop-2-ynylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoro-N-prop-2-ynylacetamide is C#CCN(C(=O)C(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoro-N-prop-2-ynylacetamide?
The InChIKey is LUHNOJWVDMYGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO3S/c1-2-4-13(8(14)9(10,11)12)7-3-5-17(15,16)6-7/h1,7H,3-6H2.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoro-N-prop-2-ynylacetamide?
N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoro-N-prop-2-ynylacetamide has a molecular weight of 269.24 g/mol, XLogP of 0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoro-N-prop-2-ynylacetamide is sourced from PubChem (CID 63374645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).