3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-fluoroaniline

C11H15FN2O2S — CID 107347257

IUPAC3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-fluoroaniline
SMILESNc1cccc(CN2CCS(=O)(=O)CC2)c1F
InChIInChI=1S/C11H15FN2O2S/c12-11-9(2-1-3-10(11)13)8-14-4-6-17(15,16)7-5-14/h1-3H,4-8,13H2
InChIKeyIRSCJZAJKWLRTH-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.64
Rot. Bonds2

About 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-fluoroaniline

3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-fluoroaniline (PubChem CID 107347257) has the molecular formula C11H15FN2O2S and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-fluoroaniline.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-fluoroaniline
PubChem CID107347257
Molecular FormulaC11H15FN2O2S
Molecular Weight258.32 g/mol
Exact Mass258.08
IUPAC Name3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-fluoroaniline
SMILESNc1cccc(CN2CCS(=O)(=O)CC2)c1F
InChIInChI=1S/C11H15FN2O2S/c12-11-9(2-1-3-10(11)13)8-14-4-6-17(15,16)7-5-14/h1-3H,4-8,13H2
InChIKeyIRSCJZAJKWLRTH-UHFFFAOYSA-N
XLogP0.64
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]methyl]-2-fluoroaniline
CID 141137870
2-[4-[(3-amino-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 107347588
3-[(4,4-diethylpiperidin-1-yl)methyl]-2-fluoroaniline
CID 107347423
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridin-2-amine
CID 62471359
3-[(3-amino-2-fluorophenyl)methyl]-1,3-oxazolidin-2-one
CID 107347624
3-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-2-fluoroaniline
CID 107347330
1-[(2,3-difluorophenyl)methyl]azetidine
CID 126989798
1-[(3-amino-2-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxamide
CID 114081797
2-fluoro-3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]aniline
CID 107347197
6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridin-2-amine
CID 79243530
2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]aniline
CID 12973962
2-fluoro-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]aniline
CID 107347469

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-fluoroaniline?
The IUPAC name of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-fluoroaniline (CID 107347257) is 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-fluoroaniline.
What is the SMILES notation for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-fluoroaniline?
The canonical SMILES for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-fluoroaniline is Nc1cccc(CN2CCS(=O)(=O)CC2)c1F.
What is the InChIKey of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-fluoroaniline?
The InChIKey is IRSCJZAJKWLRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O2S/c12-11-9(2-1-3-10(11)13)8-14-4-6-17(15,16)7-5-14/h1-3H,4-8,13H2.
What are the key properties of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-fluoroaniline?
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-fluoroaniline has a molecular weight of 258.32 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-fluoroaniline is sourced from PubChem (CID 107347257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).