2-(2-methylimidazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine

C9H14F3N3S — CID 106429372

IUPAC2-(2-methylimidazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
SMILESCc1nccn1CCNCCSC(F)(F)F
InChIInChI=1S/C9H14F3N3S/c1-8-14-3-6-15(8)5-2-13-4-7-16-9(10,11)12/h3,6,13H,2,4-5,7H2,1H3
InChIKeyFFHOOSXCHPLBOL-UHFFFAOYSA-N
MW253.29 g/mol
LogP2.03
Rot. Bonds6

About 2-(2-methylimidazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine

2-(2-methylimidazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine (PubChem CID 106429372) has the molecular formula C9H14F3N3S and a molecular weight of 253.29 g/mol. Its IUPAC name is 2-(2-methylimidazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine.

Molecular Properties

Compound Name2-(2-methylimidazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
PubChem CID106429372
Molecular FormulaC9H14F3N3S
Molecular Weight253.29 g/mol
Exact Mass253.09
IUPAC Name2-(2-methylimidazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
SMILESCc1nccn1CCNCCSC(F)(F)F
InChIInChI=1S/C9H14F3N3S/c1-8-14-3-6-15(8)5-2-13-4-7-16-9(10,11)12/h3,6,13H,2,4-5,7H2,1H3
InChIKeyFFHOOSXCHPLBOL-UHFFFAOYSA-N
XLogP2.03
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine
CID 61493565
5-chloro-N-[2-(2-methylimidazol-1-yl)ethyl]pentan-1-amine
CID 107319925
N-[2-(2-methylimidazol-1-yl)ethyl]pentan-1-amine
CID 61492853
6-iodo-N-[2-(2-methylimidazol-1-yl)ethyl]hexan-1-amine
CID 107844722
5-[2-(2-methylimidazol-1-yl)ethylamino]pentan-1-ol
CID 107317411
3-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-2-propan-2-ylbutan-1-amine
CID 102905476
2-methoxy-2-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine
CID 104760515
2-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-3-methylsulfanylpropan-1-amine
CID 63966284
2-methyl-1-[2-(2-methylimidazol-1-yl)ethylamino]-3-methylsulfanylpropan-2-ol
CID 106247158
1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]imidazol-2-amine
CID 106430806
4-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenol
CID 114331892
N-[2-(2-methylimidazol-1-yl)ethyl]-4-(trifluoromethyl)aniline
CID 61492963

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylimidazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The IUPAC name of 2-(2-methylimidazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine (CID 106429372) is 2-(2-methylimidazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine.
What is the SMILES notation for 2-(2-methylimidazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The canonical SMILES for 2-(2-methylimidazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine is Cc1nccn1CCNCCSC(F)(F)F.
What is the InChIKey of 2-(2-methylimidazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The InChIKey is FFHOOSXCHPLBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3S/c1-8-14-3-6-15(8)5-2-13-4-7-16-9(10,11)12/h3,6,13H,2,4-5,7H2,1H3.
What are the key properties of 2-(2-methylimidazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
2-(2-methylimidazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine has a molecular weight of 253.29 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylimidazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine is sourced from PubChem (CID 106429372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).