[8-(2,6-dichlorophenyl)-6-fluoro-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-2-yl]methanamine;hydrochloride

C15H13Cl3FNO3S — CID 68605378

IUPAC[8-(2,6-dichlorophenyl)-6-fluoro-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-2-yl]methanamine;hydrochloride
SMILESCl.NCC1CS(=O)(=O)c2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1
InChIInChI=1S/C15H12Cl2FNO3S.ClH/c16-11-2-1-3-12(17)14(11)10-4-8(18)5-13-15(10)22-9(6-19)7-23(13,20)21;/h1-5,9H,6-7,19H2;1H
InChIKeyYUIARNNEROLWMX-UHFFFAOYSA-N
MW412.70 g/mol
LogP3.71
Rot. Bonds2

About [8-(2,6-dichlorophenyl)-6-fluoro-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-2-yl]methanamine;hydrochloride

[8-(2,6-dichlorophenyl)-6-fluoro-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-2-yl]methanamine;hydrochloride (PubChem CID 68605378) has the molecular formula C15H13Cl3FNO3S and a molecular weight of 412.70 g/mol. Its IUPAC name is [8-(2,6-dichlorophenyl)-6-fluoro-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-2-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[8-(2,6-dichlorophenyl)-6-fluoro-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-2-yl]methanamine;hydrochloride
PubChem CID68605378
Molecular FormulaC15H13Cl3FNO3S
Molecular Weight412.70 g/mol
Exact Mass410.97
IUPAC Name[8-(2,6-dichlorophenyl)-6-fluoro-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-2-yl]methanamine;hydrochloride
SMILESCl.NCC1CS(=O)(=O)c2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1
InChIInChI=1S/C15H12Cl2FNO3S.ClH/c16-11-2-1-3-12(17)14(11)10-4-8(18)5-13-15(10)22-9(6-19)7-23(13,20)21;/h1-5,9H,6-7,19H2;1H
InChIKeyYUIARNNEROLWMX-UHFFFAOYSA-N
XLogP3.71
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.70
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[8-(2-Chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine
CID 24897915
C-[8-(2,6-Dichloro-phenyl)-6-fluoro-4-oxo-3,4-dihydro-2H-4lambda*4*-benzo[1,4]oxathiin-2-yl]-methylamine
CID 24897916
[8-(2,6-Dichlorophenyl)-6-fluoro-4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiin-2-yl]methanamine
CID 24897917
[7-(2,6-Dichlorophenyl)-5-fluoro-3,3-dioxo-1,3lambda6-benzoxathiol-2-yl]methanamine
CID 24897918
(3R,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-amine
CID 58950481
[8-(2,6-Dichloro-phenyl)-6-fluoro-2,3-dihydro-benzo[1,4]oxathiin-2-yl]-methanol
CID 59378219
C-[5-Fluoro-7-(2,6-Dichloro-phenyl)-benzo[1,3]oxathiol-2-yl]-methylamine
CID 59378220
C-[8-(2,6-Dichloro-phenyl)-6-fluoro-2,3-dihydro-benzo[1,4]oxathiin-2-yl]-methylamine
CID 59378221
2-(Azidomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine
CID 59378224
Toluene-4-sulfonic acid 8-(2,6-dichloro-phenyl)-6-fluoro-2,3-dihydro-benzo[1,4]oxathiin-2-ylmethyl ester
CID 59378227
2-Azidomethyl-5-fluoro-7-(2,6-Dichloro-phenyl)-benzo[1,3]oxathiole
CID 59378230
N-[[8-(2,6-dichlorophenyl)-6-fluoro-4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 59378236

Frequently Asked Questions

What is the IUPAC name of [8-(2,6-dichlorophenyl)-6-fluoro-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-2-yl]methanamine;hydrochloride?
The IUPAC name of [8-(2,6-dichlorophenyl)-6-fluoro-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-2-yl]methanamine;hydrochloride (CID 68605378) is [8-(2,6-dichlorophenyl)-6-fluoro-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-2-yl]methanamine;hydrochloride.
What is the SMILES notation for [8-(2,6-dichlorophenyl)-6-fluoro-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-2-yl]methanamine;hydrochloride?
The canonical SMILES for [8-(2,6-dichlorophenyl)-6-fluoro-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-2-yl]methanamine;hydrochloride is Cl.NCC1CS(=O)(=O)c2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1.
What is the InChIKey of [8-(2,6-dichlorophenyl)-6-fluoro-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-2-yl]methanamine;hydrochloride?
The InChIKey is YUIARNNEROLWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2FNO3S.ClH/c16-11-2-1-3-12(17)14(11)10-4-8(18)5-13-15(10)22-9(6-19)7-23(13,20)21;/h1-5,9H,6-7,19H2;1H.
What are the key properties of [8-(2,6-dichlorophenyl)-6-fluoro-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-2-yl]methanamine;hydrochloride?
[8-(2,6-dichlorophenyl)-6-fluoro-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-2-yl]methanamine;hydrochloride has a molecular weight of 412.70 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2,6-dichlorophenyl)-6-fluoro-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-2-yl]methanamine;hydrochloride is sourced from PubChem (CID 68605378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).