2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)aniline;dihydrochloride

C15H19Cl2F3N2S — CID 22414496

IUPAC2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)aniline;dihydrochloride
SMILESCNC(Cc1cc(C(F)(F)F)ccc1N)c1sccc1C.Cl.Cl
InChIInChI=1S/C15H17F3N2S.2ClH/c1-9-5-6-21-14(9)13(20-2)8-10-7-11(15(16,17)18)3-4-12(10)19;;/h3-7,13,20H,8,19H2,1-2H3;2*1H
InChIKeyMBSZVJQIDPUTEE-UHFFFAOYSA-N
MW387.30 g/mol
LogP5.00
Rot. Bonds4

About 2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)aniline;dihydrochloride

2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)aniline;dihydrochloride (PubChem CID 22414496) has the molecular formula C15H19Cl2F3N2S and a molecular weight of 387.30 g/mol. Its IUPAC name is 2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)aniline;dihydrochloride.

Molecular Properties

Compound Name2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)aniline;dihydrochloride
PubChem CID22414496
Molecular FormulaC15H19Cl2F3N2S
Molecular Weight387.30 g/mol
Exact Mass386.06
IUPAC Name2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)aniline;dihydrochloride
SMILESCNC(Cc1cc(C(F)(F)F)ccc1N)c1sccc1C.Cl.Cl
InChIInChI=1S/C15H17F3N2S.2ClH/c1-9-5-6-21-14(9)13(20-2)8-10-7-11(15(16,17)18)3-4-12(10)19;;/h3-7,13,20H,8,19H2,1-2H3;2*1H
InChIKeyMBSZVJQIDPUTEE-UHFFFAOYSA-N
XLogP5.00
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.30
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)aniline;dihydrochloride 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 2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)aniline;dihydrochloride?
The IUPAC name of 2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)aniline;dihydrochloride (CID 22414496) is 2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)aniline;dihydrochloride.
What is the SMILES notation for 2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)aniline;dihydrochloride?
The canonical SMILES for 2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)aniline;dihydrochloride is CNC(Cc1cc(C(F)(F)F)ccc1N)c1sccc1C.Cl.Cl.
What is the InChIKey of 2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)aniline;dihydrochloride?
The InChIKey is MBSZVJQIDPUTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2S.2ClH/c1-9-5-6-21-14(9)13(20-2)8-10-7-11(15(16,17)18)3-4-12(10)19;;/h3-7,13,20H,8,19H2,1-2H3;2*1H.
What are the key properties of 2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)aniline;dihydrochloride?
2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)aniline;dihydrochloride has a molecular weight of 387.30 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)aniline;dihydrochloride is sourced from PubChem (CID 22414496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).