N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide

C12H12F3NO3S — CID 17475086

IUPACN-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO3S/c13-12(14,15)9-3-1-8(2-4-9)11(17)16-10-5-6-20(18,19)7-10/h1-4,10H,5-7H2,(H,16,17)
InChIKeyCXTQURHEUBLXON-UHFFFAOYSA-N
MW307.29 g/mol
LogP1.62
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide

N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 17475086) has the molecular formula C12H12F3NO3S and a molecular weight of 307.29 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID17475086
Molecular FormulaC12H12F3NO3S
Molecular Weight307.29 g/mol
Exact Mass307.05
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO3S/c13-12(14,15)9-3-1-8(2-4-9)11(17)16-10-5-6-20(18,19)7-10/h1-4,10H,5-7H2,(H,16,17)
InChIKeyCXTQURHEUBLXON-UHFFFAOYSA-N
XLogP1.62
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 97462505
(E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 97462506
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7083020
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
4-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7123831
4-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7123830
N-[6-[(1,1-dioxothiolan-3-yl)amino]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 113013624
4-(cyclopropylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 109058398
N-[(3S)-1,1-dioxothiolan-3-yl]-4-propan-2-yloxybenzamide
CID 7164305
N-(1,1-dioxothian-3-yl)-4-hydroxybenzamide
CID 63921781
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide
CID 43176544

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide (CID 17475086) is N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide is O=C(NC1CCS(=O)(=O)C1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is CXTQURHEUBLXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3S/c13-12(14,15)9-3-1-8(2-4-9)11(17)16-10-5-6-20(18,19)7-10/h1-4,10H,5-7H2,(H,16,17).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide?
N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 307.29 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 17475086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).