[8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine

C15H13ClFNOS — CID 24897915

IUPAC[8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine
SMILESNCC1CSc2cc(F)cc(-c3ccccc3Cl)c2O1
InChIInChI=1S/C15H13ClFNOS/c16-13-4-2-1-3-11(13)12-5-9(17)6-14-15(12)19-10(7-18)8-20-14/h1-6,10H,7-8,18H2
InChIKeyDBCKQGKMKJPBNH-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.96
Rot. Bonds2

About [8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine

[8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine (PubChem CID 24897915) has the molecular formula C15H13ClFNOS and a molecular weight of 309.79 g/mol. Its IUPAC name is [8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine.

Molecular Properties

Compound Name[8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine
PubChem CID24897915
Molecular FormulaC15H13ClFNOS
Molecular Weight309.79 g/mol
Exact Mass309.04
IUPAC Name[8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine
SMILESNCC1CSc2cc(F)cc(-c3ccccc3Cl)c2O1
InChIInChI=1S/C15H13ClFNOS/c16-13-4-2-1-3-11(13)12-5-9(17)6-14-15(12)19-10(7-18)8-20-14/h1-6,10H,7-8,18H2
InChIKeyDBCKQGKMKJPBNH-UHFFFAOYSA-N
XLogP3.96
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[6-Fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine
CID 24897913
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
[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
[8-(2-Chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol
CID 59378223
2-(Azidomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine
CID 59378224
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
N-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 59378245

Frequently Asked Questions

What is the IUPAC name of [8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine?
The IUPAC name of [8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine (CID 24897915) is [8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine.
What is the SMILES notation for [8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine?
The canonical SMILES for [8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine is NCC1CSc2cc(F)cc(-c3ccccc3Cl)c2O1.
What is the InChIKey of [8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine?
The InChIKey is DBCKQGKMKJPBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNOS/c16-13-4-2-1-3-11(13)12-5-9(17)6-14-15(12)19-10(7-18)8-20-14/h1-6,10H,7-8,18H2.
What are the key properties of [8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine?
[8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine has a molecular weight of 309.79 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine is sourced from PubChem (CID 24897915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).