5-chloro-3-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine;hydrochloride

C15H11Cl2F3N2S — CID 118871046

IUPAC5-chloro-3-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine;hydrochloride
SMILESCl.Nc1sc2ccc(Cl)cc2c1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H10ClF3N2S.ClH/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;/h1-7,21H,20H2;1H
InChIKeyMPKUZCPHJRROBQ-UHFFFAOYSA-N
MW379.23 g/mol
LogP6.32
Rot. Bonds2

About 5-chloro-3-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine;hydrochloride

5-chloro-3-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine;hydrochloride (PubChem CID 118871046) has the molecular formula C15H11Cl2F3N2S and a molecular weight of 379.23 g/mol. Its IUPAC name is 5-chloro-3-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine;hydrochloride.

Molecular Properties

Compound Name5-chloro-3-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine;hydrochloride
PubChem CID118871046
Molecular FormulaC15H11Cl2F3N2S
Molecular Weight379.23 g/mol
Exact Mass378.00
IUPAC Name5-chloro-3-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine;hydrochloride
SMILESCl.Nc1sc2ccc(Cl)cc2c1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H10ClF3N2S.ClH/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;/h1-7,21H,20H2;1H
InChIKeyMPKUZCPHJRROBQ-UHFFFAOYSA-N
XLogP6.32
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.23
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine;hydrochloride?
The IUPAC name of 5-chloro-3-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine;hydrochloride (CID 118871046) is 5-chloro-3-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine;hydrochloride.
What is the SMILES notation for 5-chloro-3-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine;hydrochloride?
The canonical SMILES for 5-chloro-3-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine;hydrochloride is Cl.Nc1sc2ccc(Cl)cc2c1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-chloro-3-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine;hydrochloride?
The InChIKey is MPKUZCPHJRROBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2S.ClH/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;/h1-7,21H,20H2;1H.
What are the key properties of 5-chloro-3-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine;hydrochloride?
5-chloro-3-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine;hydrochloride has a molecular weight of 379.23 g/mol, XLogP of 6.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine;hydrochloride is sourced from PubChem (CID 118871046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).