1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-[4-(methylamino)phenyl]ethanol

C16H13F3N2OS — CID 134832692

IUPAC1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-[4-(methylamino)phenyl]ethanol
SMILESCNc1ccc(C(O)(c2nc3ccccc3s2)C(F)(F)F)cc1
InChIInChI=1S/C16H13F3N2OS/c1-20-11-8-6-10(7-9-11)15(22,16(17,18)19)14-21-12-4-2-3-5-13(12)23-14/h2-9,20,22H,1H3
InChIKeyRGIFQCOLSSOZKM-UHFFFAOYSA-N
MW338.35 g/mol
LogP4.14
Rot. Bonds3

About 1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-[4-(methylamino)phenyl]ethanol

1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-[4-(methylamino)phenyl]ethanol (PubChem CID 134832692) has the molecular formula C16H13F3N2OS and a molecular weight of 338.35 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-[4-(methylamino)phenyl]ethanol.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-[4-(methylamino)phenyl]ethanol
PubChem CID134832692
Molecular FormulaC16H13F3N2OS
Molecular Weight338.35 g/mol
Exact Mass338.07
IUPAC Name1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-[4-(methylamino)phenyl]ethanol
SMILESCNc1ccc(C(O)(c2nc3ccccc3s2)C(F)(F)F)cc1
InChIInChI=1S/C16H13F3N2OS/c1-20-11-8-6-10(7-9-11)15(22,16(17,18)19)14-21-12-4-2-3-5-13(12)23-14/h2-9,20,22H,1H3
InChIKeyRGIFQCOLSSOZKM-UHFFFAOYSA-N
XLogP4.14
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Flutemetamol F-18
CID 15950376
Flutemetamol
CID 10107393
AC265347
CID 52943938
2-(4-(Methylamino)phenyl)benzo[d]thiazol-5-ol
CID 42603729
Benzothiazol-2-yl-phenyl-methanol
CID 257798
[2-Amino-5-(1,3-benzothiazol-2-yl)phenyl]methanol
CID 397506
2-[4-((111C)methylamino)phenyl]-1,3-benzothiazol-5-ol
CID 16115887
(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-(4-fluoro-3-methylphenyl)ethanol
CID 52947599
(1R)-1-(1,3-benzothiazol-2-yl)-1-(2,4-dimethylphenyl)ethanol
CID 52947600
1,3-Benzothiazol-2-yl-cyclopropyl-(2,4-dimethylphenyl)methanol
CID 52948734

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-[4-(methylamino)phenyl]ethanol?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-[4-(methylamino)phenyl]ethanol (CID 134832692) is 1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-[4-(methylamino)phenyl]ethanol.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-[4-(methylamino)phenyl]ethanol?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-[4-(methylamino)phenyl]ethanol is CNc1ccc(C(O)(c2nc3ccccc3s2)C(F)(F)F)cc1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-[4-(methylamino)phenyl]ethanol?
The InChIKey is RGIFQCOLSSOZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2OS/c1-20-11-8-6-10(7-9-11)15(22,16(17,18)19)14-21-12-4-2-3-5-13(12)23-14/h2-9,20,22H,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-[4-(methylamino)phenyl]ethanol?
1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-[4-(methylamino)phenyl]ethanol has a molecular weight of 338.35 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-[4-(methylamino)phenyl]ethanol is sourced from PubChem (CID 134832692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).