2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide

C13H14F3NO3S — CID 17463040

IUPAC2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CC1CCS(=O)(=O)C1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)10-1-3-11(4-2-10)17-12(18)7-9-5-6-21(19,20)8-9/h1-4,9H,5-8H2,(H,17,18)
InChIKeyDXNHRHWWJRGULD-UHFFFAOYSA-N
MW321.32 g/mol
LogP2.47
Rot. Bonds3

About 2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide

2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 17463040) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID17463040
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CC1CCS(=O)(=O)C1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)10-1-3-11(4-2-10)17-12(18)7-9-5-6-21(19,20)8-9/h1-4,9H,5-8H2,(H,17,18)
InChIKeyDXNHRHWWJRGULD-UHFFFAOYSA-N
XLogP2.47
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 43649099
N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 55163078
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 47032195
4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide
CID 9207165
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 8865692
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]acetamide
CID 9474862
1-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 105092966
3-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 40895078
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 9043155
N-(3,4-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7115987
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 42335959
N-(4-butylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 18590688

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide (CID 17463040) is 2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide is O=C(CC1CCS(=O)(=O)C1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is DXNHRHWWJRGULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c14-13(15,16)10-1-3-11(4-2-10)17-12(18)7-9-5-6-21(19,20)8-9/h1-4,9H,5-8H2,(H,17,18).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide?
2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 321.32 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 17463040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).