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

C16H12F4O2S — CID 59378241

IUPAC[6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol
SMILESOCC1CSc2cc(F)cc(-c3ccccc3C(F)(F)F)c2O1
InChIInChI=1S/C16H12F4O2S/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/h1-6,10,21H,7-8H2
InChIKeyBZGXDIXZMUQWNN-UHFFFAOYSA-N
MW344.33 g/mol
LogP4.36
Rot. Bonds2

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

[6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol (PubChem CID 59378241) has the molecular formula C16H12F4O2S and a molecular weight of 344.33 g/mol. Its IUPAC name is [6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol.

Molecular Properties

Compound Name[6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol
PubChem CID59378241
Molecular FormulaC16H12F4O2S
Molecular Weight344.33 g/mol
Exact Mass344.05
IUPAC Name[6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol
SMILESOCC1CSc2cc(F)cc(-c3ccccc3C(F)(F)F)c2O1
InChIInChI=1S/C16H12F4O2S/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/h1-6,10,21H,7-8H2
InChIKeyBZGXDIXZMUQWNN-UHFFFAOYSA-N
XLogP4.36
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol?
The IUPAC name of [6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol (CID 59378241) is [6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol.
What is the SMILES notation for [6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol?
The canonical SMILES for [6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol is OCC1CSc2cc(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]methanol?
The InChIKey is BZGXDIXZMUQWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4O2S/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/h1-6,10,21H,7-8H2.
What are the key properties of [6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol?
[6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol has a molecular weight of 344.33 g/mol, XLogP of 4.36, 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]methanol is sourced from PubChem (CID 59378241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).