1-(2-aminophenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol

C15H11F3N2OS — CID 134832658

IUPAC1-(2-aminophenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
SMILESNc1ccccc1C(O)(c1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C15H11F3N2OS/c16-15(17,18)14(21,9-5-1-2-6-10(9)19)13-20-11-7-3-4-8-12(11)22-13/h1-8,21H,19H2
InChIKeyGXBKKUXPGWEJEK-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.68
Rot. Bonds2

About 1-(2-aminophenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol

1-(2-aminophenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol (PubChem CID 134832658) has the molecular formula C15H11F3N2OS and a molecular weight of 324.33 g/mol. Its IUPAC name is 1-(2-aminophenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(2-aminophenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
PubChem CID134832658
Molecular FormulaC15H11F3N2OS
Molecular Weight324.33 g/mol
Exact Mass324.05
IUPAC Name1-(2-aminophenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
SMILESNc1ccccc1C(O)(c1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C15H11F3N2OS/c16-15(17,18)14(21,9-5-1-2-6-10(9)19)13-20-11-7-3-4-8-12(11)22-13/h1-8,21H,19H2
InChIKeyGXBKKUXPGWEJEK-UHFFFAOYSA-N
XLogP3.68
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(2-aminophenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol (CID 134832658) is 1-(2-aminophenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(2-aminophenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(2-aminophenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol is Nc1ccccc1C(O)(c1nc2ccccc2s1)C(F)(F)F.
What is the InChIKey of 1-(2-aminophenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol?
The InChIKey is GXBKKUXPGWEJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2OS/c16-15(17,18)14(21,9-5-1-2-6-10(9)19)13-20-11-7-3-4-8-12(11)22-13/h1-8,21H,19H2.
What are the key properties of 1-(2-aminophenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol?
1-(2-aminophenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol has a molecular weight of 324.33 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 134832658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).