2-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol

C15H14F3NOS — CID 115066917

IUPAC2-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol
SMILESOC1CCc2nc(Cc3ccccc3C(F)(F)F)sc2C1
InChIInChI=1S/C15H14F3NOS/c16-15(17,18)11-4-2-1-3-9(11)7-14-19-12-6-5-10(20)8-13(12)21-14/h1-4,10,20H,5-8H2
InChIKeyVBDCJPASBZWTHS-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.60
Rot. Bonds2

About 2-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol

2-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol (PubChem CID 115066917) has the molecular formula C15H14F3NOS and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol.

Molecular Properties

Compound Name2-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol
PubChem CID115066917
Molecular FormulaC15H14F3NOS
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC Name2-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol
SMILESOC1CCc2nc(Cc3ccccc3C(F)(F)F)sc2C1
InChIInChI=1S/C15H14F3NOS/c16-15(17,18)11-4-2-1-3-9(11)7-14-19-12-6-5-10(20)8-13(12)21-14/h1-4,10,20H,5-8H2
InChIKeyVBDCJPASBZWTHS-UHFFFAOYSA-N
XLogP3.60
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol?
The IUPAC name of 2-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol (CID 115066917) is 2-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol.
What is the SMILES notation for 2-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol?
The canonical SMILES for 2-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol is OC1CCc2nc(Cc3ccccc3C(F)(F)F)sc2C1.
What is the InChIKey of 2-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol?
The InChIKey is VBDCJPASBZWTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NOS/c16-15(17,18)11-4-2-1-3-9(11)7-14-19-12-6-5-10(20)8-13(12)21-14/h1-4,10,20H,5-8H2.
What are the key properties of 2-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol?
2-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol has a molecular weight of 313.34 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol is sourced from PubChem (CID 115066917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).