5-Chloro-N3-(3-(trifluoro-methyl)phenyl) benzo[b] thiophene-2,3-diamine hydrochloride

C15H9ClF3N2S — CID 140841359

IUPAC—
SMILES[NH]c1sc2ccc(Cl)cc2c1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H9ClF3N2S/c16-9-4-5-12-11(7-9)13(14(20)22-12)21-10-3-1-2-8(6-10)15(17,18)19/h1-7,20-21H
InChIKeySMPXGHKKLCZPKJ-UHFFFAOYSA-N
MW341.77 g/mol
LogP6.23
Rot. Bonds2

About 5-Chloro-N3-(3-(trifluoro-methyl)phenyl) benzo[b] thiophene-2,3-diamine hydrochloride

5-Chloro-N3-(3-(trifluoro-methyl)phenyl) benzo[b] thiophene-2,3-diamine hydrochloride (PubChem CID 140841359) has the molecular formula C15H9ClF3N2S and a molecular weight of 341.77 g/mol.

Molecular Properties

Compound Name5-Chloro-N3-(3-(trifluoro-methyl)phenyl) benzo[b] thiophene-2,3-diamine hydrochloride
PubChem CID140841359
Molecular FormulaC15H9ClF3N2S
Molecular Weight341.77 g/mol
Exact Mass341.01
IUPAC Name—
SMILES[NH]c1sc2ccc(Cl)cc2c1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H9ClF3N2S/c16-9-4-5-12-11(7-9)13(14(20)22-12)21-10-3-1-2-8(6-10)15(17,18)19/h1-7,20-21H
InChIKeySMPXGHKKLCZPKJ-UHFFFAOYSA-N
XLogP6.23
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.77
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-Chloro-N3-(3-(trifluoro-methyl)phenyl) benzo[b] thiophene-2,3-diamine hydrochloride 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 5-Chloro-N3-(3-(trifluoro-methyl)phenyl) benzo[b] thiophene-2,3-diamine hydrochloride?
The IUPAC name of 5-Chloro-N3-(3-(trifluoro-methyl)phenyl) benzo[b] thiophene-2,3-diamine hydrochloride (CID 140841359) is not available.
What is the SMILES notation for 5-Chloro-N3-(3-(trifluoro-methyl)phenyl) benzo[b] thiophene-2,3-diamine hydrochloride?
The canonical SMILES for 5-Chloro-N3-(3-(trifluoro-methyl)phenyl) benzo[b] thiophene-2,3-diamine hydrochloride is [NH]c1sc2ccc(Cl)cc2c1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-Chloro-N3-(3-(trifluoro-methyl)phenyl) benzo[b] thiophene-2,3-diamine hydrochloride?
The InChIKey is SMPXGHKKLCZPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N2S/c16-9-4-5-12-11(7-9)13(14(20)22-12)21-10-3-1-2-8(6-10)15(17,18)19/h1-7,20-21H.
What are the key properties of 5-Chloro-N3-(3-(trifluoro-methyl)phenyl) benzo[b] thiophene-2,3-diamine hydrochloride?
5-Chloro-N3-(3-(trifluoro-methyl)phenyl) benzo[b] thiophene-2,3-diamine hydrochloride has a molecular weight of 341.77 g/mol, XLogP of 6.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-Chloro-N3-(3-(trifluoro-methyl)phenyl) benzo[b] thiophene-2,3-diamine hydrochloride is sourced from PubChem (CID 140841359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).