[2-fluoro-3-(trifluoromethyl)phenyl]-[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone

C13H13F4NO3S — CID 96559090

IUPAC[2-fluoro-3-(trifluoromethyl)phenyl]-[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone
SMILESC[C@H]1CS(=O)(=O)CCN1C(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C13H13F4NO3S/c1-8-7-22(20,21)6-5-18(8)12(19)9-3-2-4-10(11(9)14)13(15,16)17/h2-4,8H,5-7H2,1H3/t8-/m0/s1
InChIKeyXOOWFYPAOZJRRS-QMMMGPOBSA-N
MW339.31 g/mol
LogP2.10
Rot. Bonds1

About [2-fluoro-3-(trifluoromethyl)phenyl]-[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone

[2-fluoro-3-(trifluoromethyl)phenyl]-[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone (PubChem CID 96559090) has the molecular formula C13H13F4NO3S and a molecular weight of 339.31 g/mol. Its IUPAC name is [2-fluoro-3-(trifluoromethyl)phenyl]-[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-3-(trifluoromethyl)phenyl]-[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone
PubChem CID96559090
Molecular FormulaC13H13F4NO3S
Molecular Weight339.31 g/mol
Exact Mass339.06
IUPAC Name[2-fluoro-3-(trifluoromethyl)phenyl]-[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone
SMILESC[C@H]1CS(=O)(=O)CCN1C(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C13H13F4NO3S/c1-8-7-22(20,21)6-5-18(8)12(19)9-3-2-4-10(11(9)14)13(15,16)17/h2-4,8H,5-7H2,1H3/t8-/m0/s1
InChIKeyXOOWFYPAOZJRRS-QMMMGPOBSA-N
XLogP2.10
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-fluoro-3-(trifluoromethyl)phenyl]-[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone with MolForge

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Related Compounds

[2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 18711890
(2-amino-3-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102883333
[2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylazepan-1-yl)methanone
CID 79883942
(3-amino-2-chlorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882287
(2-amino-3-chlorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882245
(2,6-dimethylpiperidin-1-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 79883718
(5-amino-2-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882268
[2-(3-aminoprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102885722
(2-chloro-5-hydroxyphenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 106502246
[2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylmorpholin-4-yl)methanone
CID 79885901
1-[2-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxamide
CID 79884124
[2-(aminomethyl)-3-methylpiperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119597192

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(trifluoromethyl)phenyl]-[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The IUPAC name of [2-fluoro-3-(trifluoromethyl)phenyl]-[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone (CID 96559090) is [2-fluoro-3-(trifluoromethyl)phenyl]-[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone.
What is the SMILES notation for [2-fluoro-3-(trifluoromethyl)phenyl]-[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The canonical SMILES for [2-fluoro-3-(trifluoromethyl)phenyl]-[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone is C[C@H]1CS(=O)(=O)CCN1C(=O)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of [2-fluoro-3-(trifluoromethyl)phenyl]-[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The InChIKey is XOOWFYPAOZJRRS-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13F4NO3S/c1-8-7-22(20,21)6-5-18(8)12(19)9-3-2-4-10(11(9)14)13(15,16)17/h2-4,8H,5-7H2,1H3/t8-/m0/s1.
What are the key properties of [2-fluoro-3-(trifluoromethyl)phenyl]-[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
[2-fluoro-3-(trifluoromethyl)phenyl]-[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone has a molecular weight of 339.31 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(trifluoromethyl)phenyl]-[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone is sourced from PubChem (CID 96559090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).