[5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanamine

C15H11F4NOS — CID 24897914

IUPAC[5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanamine
SMILESNCC1Oc2c(cc(F)cc2-c2ccccc2C(F)(F)F)S1
InChIInChI=1S/C15H11F4NOS/c16-8-5-10(14-12(6-8)22-13(7-20)21-14)9-3-1-2-4-11(9)15(17,18)19/h1-6,13H,7,20H2
InChIKeyMOZHZGCQGOWUFI-UHFFFAOYSA-N
MW329.32 g/mol
LogP4.28
Rot. Bonds2

About [5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanamine

[5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanamine (PubChem CID 24897914) has the molecular formula C15H11F4NOS and a molecular weight of 329.32 g/mol. Its IUPAC name is [5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanamine.

Molecular Properties

Compound Name[5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanamine
PubChem CID24897914
Molecular FormulaC15H11F4NOS
Molecular Weight329.32 g/mol
Exact Mass329.05
IUPAC Name[5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanamine
SMILESNCC1Oc2c(cc(F)cc2-c2ccccc2C(F)(F)F)S1
InChIInChI=1S/C15H11F4NOS/c16-8-5-10(14-12(6-8)22-13(7-20)21-14)9-3-1-2-4-11(9)15(17,18)19/h1-6,13H,7,20H2
InChIKeyMOZHZGCQGOWUFI-UHFFFAOYSA-N
XLogP4.28
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 54.28
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-[5-Fluoro-7-(2,6-Dichloro-phenyl)-benzo[1,3]oxathiol-2-yl]-methylamine
CID 59378220
[5-Fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanol
CID 59378229
2-(Azidomethyl)-6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine
CID 59378239
2-(Azidomethyl)-5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiole
CID 59378247
2-[2-(2,3-Dihydro-1-benzothiophen-3-ylmethoxy)-3-fluorophenyl]ethanamine
CID 115957896
[7-(2,6-Dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanamine;ethane
CID 143663566

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanamine?
The IUPAC name of [5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanamine (CID 24897914) is [5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanamine.
What is the SMILES notation for [5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanamine?
The canonical SMILES for [5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanamine is NCC1Oc2c(cc(F)cc2-c2ccccc2C(F)(F)F)S1.
What is the InChIKey of [5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanamine?
The InChIKey is MOZHZGCQGOWUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4NOS/c16-8-5-10(14-12(6-8)22-13(7-20)21-14)9-3-1-2-4-11(9)15(17,18)19/h1-6,13H,7,20H2.
What are the key properties of [5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanamine?
[5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanamine has a molecular weight of 329.32 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanamine is sourced from PubChem (CID 24897914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).