[2-amino-1-(1-ethylimidazol-4-yl)butyl] 2,2,2-trifluoroacetate

C11H16F3N3O2 — CID 174445304

IUPAC[2-amino-1-(1-ethylimidazol-4-yl)butyl] 2,2,2-trifluoroacetate
SMILESCCC(N)C(OC(=O)C(F)(F)F)c1cn(CC)cn1
InChIInChI=1S/C11H16F3N3O2/c1-3-7(15)9(19-10(18)11(12,13)14)8-5-17(4-2)6-16-8/h5-7,9H,3-4,15H2,1-2H3
InChIKeyJSZYZWFINKEGAS-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.79
Rot. Bonds5

About [2-amino-1-(1-ethylimidazol-4-yl)butyl] 2,2,2-trifluoroacetate

[2-amino-1-(1-ethylimidazol-4-yl)butyl] 2,2,2-trifluoroacetate (PubChem CID 174445304) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is [2-amino-1-(1-ethylimidazol-4-yl)butyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-amino-1-(1-ethylimidazol-4-yl)butyl] 2,2,2-trifluoroacetate
PubChem CID174445304
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Name[2-amino-1-(1-ethylimidazol-4-yl)butyl] 2,2,2-trifluoroacetate
SMILESCCC(N)C(OC(=O)C(F)(F)F)c1cn(CC)cn1
InChIInChI=1S/C11H16F3N3O2/c1-3-7(15)9(19-10(18)11(12,13)14)8-5-17(4-2)6-16-8/h5-7,9H,3-4,15H2,1-2H3
InChIKeyJSZYZWFINKEGAS-UHFFFAOYSA-N
XLogP1.79
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-methyl-1H-imidazol-5-yl)oxan-4-amine dihydrochloride
CID 91643431
2-(1-methyl-1H-imidazol-5-yl)oxan-4-amine
CID 66117149
2-[3-[2-(2,2-Difluoroethoxy)ethyl]imidazol-4-yl]morpholine
CID 105915893
(1R)-1-[3-[2-(2,2-difluoroethoxy)ethyl]imidazol-4-yl]propan-1-amine
CID 105915909
1-[1-[2-(2,2,2-Trifluoroethoxy)ethyl]imidazol-4-yl]propan-2-amine
CID 106721198
1-[1-[3-(2,2,2-Trifluoroethoxy)propyl]imidazol-4-yl]propan-2-amine
CID 106721209
1-[1-[2-(Trifluoromethoxy)ethyl]imidazol-4-yl]propan-2-amine
CID 106721235
1-[1-[3-(2,2,2-Trifluoroethoxy)propyl]imidazol-4-yl]butan-2-amine
CID 106721446
1-[1-[2-(Trifluoromethoxy)ethyl]imidazol-4-yl]butan-2-amine
CID 106721475
(1R)-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]propan-1-amine
CID 113620145
1-[1-[2-(2,2,2-Trifluoroethoxy)ethyl]imidazol-4-yl]butan-2-amine
CID 113869541
2-[3-(4,4,4-Trifluorobutan-2-yl)imidazol-4-yl]morpholine
CID 114130073

Frequently Asked Questions

What is the IUPAC name of [2-amino-1-(1-ethylimidazol-4-yl)butyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-amino-1-(1-ethylimidazol-4-yl)butyl] 2,2,2-trifluoroacetate (CID 174445304) is [2-amino-1-(1-ethylimidazol-4-yl)butyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-amino-1-(1-ethylimidazol-4-yl)butyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-amino-1-(1-ethylimidazol-4-yl)butyl] 2,2,2-trifluoroacetate is CCC(N)C(OC(=O)C(F)(F)F)c1cn(CC)cn1.
What is the InChIKey of [2-amino-1-(1-ethylimidazol-4-yl)butyl] 2,2,2-trifluoroacetate?
The InChIKey is JSZYZWFINKEGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-3-7(15)9(19-10(18)11(12,13)14)8-5-17(4-2)6-16-8/h5-7,9H,3-4,15H2,1-2H3.
What are the key properties of [2-amino-1-(1-ethylimidazol-4-yl)butyl] 2,2,2-trifluoroacetate?
[2-amino-1-(1-ethylimidazol-4-yl)butyl] 2,2,2-trifluoroacetate has a molecular weight of 279.26 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-1-(1-ethylimidazol-4-yl)butyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 174445304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).