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

C16H13F4NOS — CID 24897913

IUPAC[6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine
SMILESNCC1CSc2cc(F)cc(-c3ccccc3C(F)(F)F)c2O1
InChIInChI=1S/C16H13F4NOS/c17-9-5-12(11-3-1-2-4-13(11)16(18,19)20)15-14(6-9)23-8-10(7-21)22-15/h1-6,10H,7-8,21H2
InChIKeyYEMIPWFGJGPFGF-UHFFFAOYSA-N
MW343.35 g/mol
LogP4.32
Rot. Bonds2

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

[6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine (PubChem CID 24897913) has the molecular formula C16H13F4NOS and a molecular weight of 343.35 g/mol. Its IUPAC name is [6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine.

Molecular Properties

Compound Name[6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine
PubChem CID24897913
Molecular FormulaC16H13F4NOS
Molecular Weight343.35 g/mol
Exact Mass343.07
IUPAC Name[6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine
SMILESNCC1CSc2cc(F)cc(-c3ccccc3C(F)(F)F)c2O1
InChIInChI=1S/C16H13F4NOS/c17-9-5-12(11-3-1-2-4-13(11)16(18,19)20)15-14(6-9)23-8-10(7-21)22-15/h1-6,10H,7-8,21H2
InChIKeyYEMIPWFGJGPFGF-UHFFFAOYSA-N
XLogP4.32
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[5-Fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanamine
CID 24897914
[8-(2-Chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine
CID 24897915
C-[8-(2,6-Dichloro-phenyl)-6-fluoro-2,3-dihydro-benzo[1,4]oxathiin-2-yl]-methylamine
CID 59378221
2-(Azidomethyl)-6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine
CID 59378239
[6-Fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol
CID 59378241
2-(Azidomethyl)-5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiole
CID 59378247
2-(3,4-Difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine
CID 106601147
2-(2,5-Difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine
CID 106601157
1-(2,3-Dihydro-1,4-benzoxathiin-2-yl)-2-(4-fluorophenyl)ethanamine
CID 106601209
2,3-Dihydro-1,4-benzoxathiin-2-yl-(2-fluorophenyl)methanamine
CID 106601215
1-(2,3-Dihydro-1,4-benzoxathiin-2-yl)-2-(3-fluorophenyl)ethanamine
CID 106601237
2-(2,3-Difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine
CID 106601238

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine?
The IUPAC name of [6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine (CID 24897913) is [6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine.
What is the SMILES notation for [6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine?
The canonical SMILES for [6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine is NCC1CSc2cc(F)cc(-c3ccccc3C(F)(F)F)c2O1.
What is the InChIKey of [6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine?
The InChIKey is YEMIPWFGJGPFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4NOS/c17-9-5-12(11-3-1-2-4-13(11)16(18,19)20)15-14(6-9)23-8-10(7-21)22-15/h1-6,10H,7-8,21H2.
What are the key properties of [6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine?
[6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine has a molecular weight of 343.35 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine is sourced from PubChem (CID 24897913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).