N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide

C12H11F4NO3S — CID 126832675

IUPACN-[3-fluoro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)c(F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H11F4NO3S/c13-10-5-8(1-2-9(10)12(14,15)16)17-11(18)7-3-4-21(19,20)6-7/h1-2,5,7H,3-4,6H2,(H,17,18)
InChIKeyIESPDSPFCJISJR-UHFFFAOYSA-N
MW325.28 g/mol
LogP2.22
Rot. Bonds2

About N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide

N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 126832675) has the molecular formula C12H11F4NO3S and a molecular weight of 325.28 g/mol. Its IUPAC name is N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID126832675
Molecular FormulaC12H11F4NO3S
Molecular Weight325.28 g/mol
Exact Mass325.04
IUPAC NameN-[3-fluoro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)c(F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H11F4NO3S/c13-10-5-8(1-2-9(10)12(14,15)16)17-11(18)7-3-4-21(19,20)6-7/h1-2,5,7H,3-4,6H2,(H,17,18)
InChIKeyIESPDSPFCJISJR-UHFFFAOYSA-N
XLogP2.22
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-(3-fluoro-4-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 9081263
N-(3-cyano-4-fluorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 63184164
N-(3,4-dichlorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 17466033
N-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 47081962
N-[4-(hydroxymethyl)phenyl]-1,1-dioxothiolane-3-carboxamide
CID 64793559
N-(3-acetamidophenyl)-1,1-dioxothiolane-3-carboxamide
CID 18089391
1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiane-3-carboxamide
CID 110860856
(3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 8871781
(3R)-N-(2,5-difluorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 51534986
N-(3-amino-4-ethylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 62057642
1,1-dioxo-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiolane-3-carboxamide
CID 18140060
(3S)-1,1-dioxo-N-(4-propan-2-ylphenyl)thiolane-3-carboxamide
CID 51463150

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide (CID 126832675) is N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide is O=C(Nc1ccc(C(F)(F)F)c(F)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is IESPDSPFCJISJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO3S/c13-10-5-8(1-2-9(10)12(14,15)16)17-11(18)7-3-4-21(19,20)6-7/h1-2,5,7H,3-4,6H2,(H,17,18).
What are the key properties of N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide?
N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 325.28 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 126832675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).