[6-fluoro-2-(trifluoromethyl)-1,3-benzothiazol-4-yl]methanol

C9H5F4NOS — CID 90417686

IUPAC[6-fluoro-2-(trifluoromethyl)-1,3-benzothiazol-4-yl]methanol
SMILESOCc1cc(F)cc2sc(C(F)(F)F)nc12
InChIInChI=1S/C9H5F4NOS/c10-5-1-4(3-15)7-6(2-5)16-8(14-7)9(11,12)13/h1-2,15H,3H2
InChIKeyDVMWLZYXHZIJLU-UHFFFAOYSA-N
MW251.20 g/mol
LogP2.95
Rot. Bonds1

About [6-fluoro-2-(trifluoromethyl)-1,3-benzothiazol-4-yl]methanol

[6-fluoro-2-(trifluoromethyl)-1,3-benzothiazol-4-yl]methanol (PubChem CID 90417686) has the molecular formula C9H5F4NOS and a molecular weight of 251.20 g/mol. Its IUPAC name is [6-fluoro-2-(trifluoromethyl)-1,3-benzothiazol-4-yl]methanol.

Molecular Properties

Compound Name[6-fluoro-2-(trifluoromethyl)-1,3-benzothiazol-4-yl]methanol
PubChem CID90417686
Molecular FormulaC9H5F4NOS
Molecular Weight251.20 g/mol
Exact Mass251.00
IUPAC Name[6-fluoro-2-(trifluoromethyl)-1,3-benzothiazol-4-yl]methanol
SMILESOCc1cc(F)cc2sc(C(F)(F)F)nc12
InChIInChI=1S/C9H5F4NOS/c10-5-1-4(3-15)7-6(2-5)16-8(14-7)9(11,12)13/h1-2,15H,3H2
InChIKeyDVMWLZYXHZIJLU-UHFFFAOYSA-N
XLogP2.95
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-fluoro-2-(trifluoromethyl)-1,3-benzothiazol-4-yl]methanol?
The IUPAC name of [6-fluoro-2-(trifluoromethyl)-1,3-benzothiazol-4-yl]methanol (CID 90417686) is [6-fluoro-2-(trifluoromethyl)-1,3-benzothiazol-4-yl]methanol.
What is the SMILES notation for [6-fluoro-2-(trifluoromethyl)-1,3-benzothiazol-4-yl]methanol?
The canonical SMILES for [6-fluoro-2-(trifluoromethyl)-1,3-benzothiazol-4-yl]methanol is OCc1cc(F)cc2sc(C(F)(F)F)nc12.
What is the InChIKey of [6-fluoro-2-(trifluoromethyl)-1,3-benzothiazol-4-yl]methanol?
The InChIKey is DVMWLZYXHZIJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F4NOS/c10-5-1-4(3-15)7-6(2-5)16-8(14-7)9(11,12)13/h1-2,15H,3H2.
What are the key properties of [6-fluoro-2-(trifluoromethyl)-1,3-benzothiazol-4-yl]methanol?
[6-fluoro-2-(trifluoromethyl)-1,3-benzothiazol-4-yl]methanol has a molecular weight of 251.20 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-2-(trifluoromethyl)-1,3-benzothiazol-4-yl]methanol is sourced from PubChem (CID 90417686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).