N-(4-chloro-1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide

C6H7ClF3NO3S — CID 3374968

IUPACN-(4-chloro-1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide
SMILESO=C(NC1CS(=O)(=O)CC1Cl)C(F)(F)F
InChIInChI=1S/C6H7ClF3NO3S/c7-3-1-15(13,14)2-4(3)11-5(12)6(8,9)10/h3-4H,1-2H2,(H,11,12)
InChIKeyLLAAWODNXJAIKB-UHFFFAOYSA-N
MW265.64 g/mol
LogP0.07
Rot. Bonds1

About N-(4-chloro-1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide

N-(4-chloro-1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide (PubChem CID 3374968) has the molecular formula C6H7ClF3NO3S and a molecular weight of 265.64 g/mol. Its IUPAC name is N-(4-chloro-1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(4-chloro-1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide
PubChem CID3374968
Molecular FormulaC6H7ClF3NO3S
Molecular Weight265.64 g/mol
Exact Mass264.98
IUPAC NameN-(4-chloro-1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide
SMILESO=C(NC1CS(=O)(=O)CC1Cl)C(F)(F)F
InChIInChI=1S/C6H7ClF3NO3S/c7-3-1-15(13,14)2-4(3)11-5(12)6(8,9)10/h3-4H,1-2H2,(H,11,12)
InChIKeyLLAAWODNXJAIKB-UHFFFAOYSA-N
XLogP0.07
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.64
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide (CID 3374968) is N-(4-chloro-1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(4-chloro-1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(4-chloro-1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide is O=C(NC1CS(=O)(=O)CC1Cl)C(F)(F)F.
What is the InChIKey of N-(4-chloro-1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide?
The InChIKey is LLAAWODNXJAIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClF3NO3S/c7-3-1-15(13,14)2-4(3)11-5(12)6(8,9)10/h3-4H,1-2H2,(H,11,12).
What are the key properties of N-(4-chloro-1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide?
N-(4-chloro-1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide has a molecular weight of 265.64 g/mol, XLogP of 0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 3374968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).