2-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-ol

C16H10F5NO2S — CID 154645727

IUPAC2-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1ccc(Oc2nc3c(F)cc(F)cc3s2)cc1)C(F)(F)F
InChIInChI=1S/C16H10F5NO2S/c1-15(23,16(19,20)21)8-2-4-10(5-3-8)24-14-22-13-11(18)6-9(17)7-12(13)25-14/h2-7,23H,1H3
InChIKeyUGTOKOVTODGSNE-UHFFFAOYSA-N
MW375.32 g/mol
LogP5.14
Rot. Bonds3

About 2-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-ol

2-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 154645727) has the molecular formula C16H10F5NO2S and a molecular weight of 375.32 g/mol. Its IUPAC name is 2-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID154645727
Molecular FormulaC16H10F5NO2S
Molecular Weight375.32 g/mol
Exact Mass375.04
IUPAC Name2-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1ccc(Oc2nc3c(F)cc(F)cc3s2)cc1)C(F)(F)F
InChIInChI=1S/C16H10F5NO2S/c1-15(23,16(19,20)21)8-2-4-10(5-3-8)24-14-22-13-11(18)6-9(17)7-12(13)25-14/h2-7,23H,1H3
InChIKeyUGTOKOVTODGSNE-UHFFFAOYSA-N
XLogP5.14
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.32
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-ol (CID 154645727) is 2-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-ol is CC(O)(c1ccc(Oc2nc3c(F)cc(F)cc3s2)cc1)C(F)(F)F.
What is the InChIKey of 2-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is UGTOKOVTODGSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F5NO2S/c1-15(23,16(19,20)21)8-2-4-10(5-3-8)24-14-22-13-11(18)6-9(17)7-12(13)25-14/h2-7,23H,1H3.
What are the key properties of 2-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-ol?
2-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 375.32 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 154645727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).