(1R)-1-[4-(1,3-benzothiazol-6-yl)phenyl]ethanamine;2,2,2-trifluoroacetic acid

C17H15F3N2O2S — CID 172895306

IUPAC(1R)-1-[4-(1,3-benzothiazol-6-yl)phenyl]ethanamine;2,2,2-trifluoroacetic acid
SMILESC[C@@H](N)c1ccc(-c2ccc3ncsc3c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H14N2S.C2HF3O2/c1-10(16)11-2-4-12(5-3-11)13-6-7-14-15(8-13)18-9-17-14;3-2(4,5)1(6)7/h2-10H,16H2,1H3;(H,6,7)/t10-;/m1./s1
InChIKeyGRACXXAXSGRLFV-HNCPQSOCSA-N
MW368.38 g/mol
LogP4.62
Rot. Bonds2

About (1R)-1-[4-(1,3-benzothiazol-6-yl)phenyl]ethanamine;2,2,2-trifluoroacetic acid

(1R)-1-[4-(1,3-benzothiazol-6-yl)phenyl]ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 172895306) has the molecular formula C17H15F3N2O2S and a molecular weight of 368.38 g/mol. Its IUPAC name is (1R)-1-[4-(1,3-benzothiazol-6-yl)phenyl]ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R)-1-[4-(1,3-benzothiazol-6-yl)phenyl]ethanamine;2,2,2-trifluoroacetic acid
PubChem CID172895306
Molecular FormulaC17H15F3N2O2S
Molecular Weight368.38 g/mol
Exact Mass368.08
IUPAC Name(1R)-1-[4-(1,3-benzothiazol-6-yl)phenyl]ethanamine;2,2,2-trifluoroacetic acid
SMILESC[C@@H](N)c1ccc(-c2ccc3ncsc3c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H14N2S.C2HF3O2/c1-10(16)11-2-4-12(5-3-11)13-6-7-14-15(8-13)18-9-17-14;3-2(4,5)1(6)7/h2-10H,16H2,1H3;(H,6,7)/t10-;/m1./s1
InChIKeyGRACXXAXSGRLFV-HNCPQSOCSA-N
XLogP4.62
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R)-1-[4-(1,3-benzothiazol-6-yl)phenyl]ethanamine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-(1,3-benzothiazol-6-yl)phenyl]ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R)-1-[4-(1,3-benzothiazol-6-yl)phenyl]ethanamine;2,2,2-trifluoroacetic acid (CID 172895306) is (1R)-1-[4-(1,3-benzothiazol-6-yl)phenyl]ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R)-1-[4-(1,3-benzothiazol-6-yl)phenyl]ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R)-1-[4-(1,3-benzothiazol-6-yl)phenyl]ethanamine;2,2,2-trifluoroacetic acid is C[C@@H](N)c1ccc(-c2ccc3ncsc3c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (1R)-1-[4-(1,3-benzothiazol-6-yl)phenyl]ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is GRACXXAXSGRLFV-HNCPQSOCSA-N. The full InChI is InChI=1S/C15H14N2S.C2HF3O2/c1-10(16)11-2-4-12(5-3-11)13-6-7-14-15(8-13)18-9-17-14;3-2(4,5)1(6)7/h2-10H,16H2,1H3;(H,6,7)/t10-;/m1./s1.
What are the key properties of (1R)-1-[4-(1,3-benzothiazol-6-yl)phenyl]ethanamine;2,2,2-trifluoroacetic acid?
(1R)-1-[4-(1,3-benzothiazol-6-yl)phenyl]ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 368.38 g/mol, XLogP of 4.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-(1,3-benzothiazol-6-yl)phenyl]ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172895306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).