1-(4-amino-3,5-dimethylphenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol

C17H15F3N2OS — CID 17412546

IUPAC1-(4-amino-3,5-dimethylphenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
SMILESCc1cc(C(O)(c2nc3ccccc3s2)C(F)(F)F)cc(C)c1N
InChIInChI=1S/C17H15F3N2OS/c1-9-7-11(8-10(2)14(9)21)16(23,17(18,19)20)15-22-12-5-3-4-6-13(12)24-15/h3-8,23H,21H2,1-2H3
InChIKeyRYHOWFUQIVINRU-UHFFFAOYSA-N
MW352.38 g/mol
LogP4.29
Rot. Bonds2

About 1-(4-amino-3,5-dimethylphenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol

1-(4-amino-3,5-dimethylphenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol (PubChem CID 17412546) has the molecular formula C17H15F3N2OS and a molecular weight of 352.38 g/mol. Its IUPAC name is 1-(4-amino-3,5-dimethylphenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(4-amino-3,5-dimethylphenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
PubChem CID17412546
Molecular FormulaC17H15F3N2OS
Molecular Weight352.38 g/mol
Exact Mass352.09
IUPAC Name1-(4-amino-3,5-dimethylphenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
SMILESCc1cc(C(O)(c2nc3ccccc3s2)C(F)(F)F)cc(C)c1N
InChIInChI=1S/C17H15F3N2OS/c1-9-7-11(8-10(2)14(9)21)16(23,17(18,19)20)15-22-12-5-3-4-6-13(12)24-15/h3-8,23H,21H2,1-2H3
InChIKeyRYHOWFUQIVINRU-UHFFFAOYSA-N
XLogP4.29
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

AC265347
CID 52943938
2-(4-Amino-3-methylphenyl)-6-hydroxybenzothiazole
CID 396812
2-(1,3-Benzothiazol-2-yl)-3-(3-fluorophenyl)-3-hydroxyacrylonitrile
CID 2865056
Benzothiazol-2-yl-phenyl-methanol
CID 257798
[2-Amino-5-(1,3-benzothiazol-2-yl)phenyl]methanol
CID 397506
(2Z)-2-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile
CID 2873426
(1S)-1-(1,3-benzothiazol-2-yl)-1-(2,4-dimethylphenyl)ethanol
CID 46947061
1-(1,3-Benzothiazol-2-yl)-1-(2-methylphenyl)ethanol
CID 52942726
1-(1,3-Benzothiazol-2-yl)-1-naphthalen-2-ylethanol
CID 52945075
1-(1,3-benzothiazol-2-yl)-5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ol
CID 52945768
1-(1,3-Benzothiazol-2-yl)-1-(4-fluoro-3-methylphenyl)ethanol
CID 52947599
(1R)-1-(1,3-benzothiazol-2-yl)-1-(2,4-dimethylphenyl)ethanol
CID 52947600

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,5-dimethylphenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(4-amino-3,5-dimethylphenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol (CID 17412546) is 1-(4-amino-3,5-dimethylphenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(4-amino-3,5-dimethylphenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(4-amino-3,5-dimethylphenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol is Cc1cc(C(O)(c2nc3ccccc3s2)C(F)(F)F)cc(C)c1N.
What is the InChIKey of 1-(4-amino-3,5-dimethylphenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol?
The InChIKey is RYHOWFUQIVINRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2OS/c1-9-7-11(8-10(2)14(9)21)16(23,17(18,19)20)15-22-12-5-3-4-6-13(12)24-15/h3-8,23H,21H2,1-2H3.
What are the key properties of 1-(4-amino-3,5-dimethylphenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol?
1-(4-amino-3,5-dimethylphenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol has a molecular weight of 352.38 g/mol, XLogP of 4.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,5-dimethylphenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 17412546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).