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

C15H17F3N2S — CID 22414435

IUPAC2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)aniline
SMILESCNC(Cc1cc(C(F)(F)F)ccc1N)c1sccc1C
InChIInChI=1S/C15H17F3N2S/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
InChIKeyJCFVMZSKKFGVER-UHFFFAOYSA-N
MW314.38 g/mol
LogP4.16
Rot. Bonds4

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

2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)aniline (PubChem CID 22414435) has the molecular formula C15H17F3N2S and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)aniline
PubChem CID22414435
Molecular FormulaC15H17F3N2S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)aniline
SMILESCNC(Cc1cc(C(F)(F)F)ccc1N)c1sccc1C
InChIInChI=1S/C15H17F3N2S/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
InChIKeyJCFVMZSKKFGVER-UHFFFAOYSA-N
XLogP4.16
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-N,N-dimethylaniline
CID 10039780
2-amino-N,N-dimethyl-alpha-(3-methyl-2-thienyl)benzeneethanamine
CID 10061179
2,2,4-Trimethyl-6-(3-methylthiophen-2-yl)-1,2-dihydroquinoline
CID 23433451
1-(2,4-Dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 800329
2,2,4-Trimethyl-6-(thiophen-2-yl)-1,2-dihydroquinoline
CID 44355053
2-[2-(3-Methylthiophen-2-yl)-2-(propylamino)ethyl]aniline;hydrochloride
CID 45261382
2-[2-(Methylamino)-2-(3-methylthiophen-2-yl)ethyl]aniline;hydrochloride
CID 45261385
2-[2-(Ethylamino)-2-(3-methylthiophen-2-yl)ethyl]aniline;hydrochloride
CID 45261407
2-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-N-methylaniline
CID 10061927
2-[2-(Methylamino)-2-(5-methylthiophen-2-yl)ethyl]aniline
CID 11776690
4-methyl-N-[(thiophen-2-yl)methyl]aniline
CID 914053
2-(trifluoromethyl)-N-[[5-[[2-(trifluoromethyl)anilino]methyl]thiophen-2-yl]methyl]aniline
CID 155536241

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)aniline (CID 22414435) is 2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)aniline is CNC(Cc1cc(C(F)(F)F)ccc1N)c1sccc1C.
What is the InChIKey of 2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)aniline?
The InChIKey is JCFVMZSKKFGVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2S/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.
What are the key properties of 2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)aniline?
2-[2-(methylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(trifluoromethyl)aniline has a molecular weight of 314.38 g/mol, XLogP of 4.16, 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 is sourced from PubChem (CID 22414435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).