tert-butyl 2-(1-aminoethyl)-4-(trifluoromethyl)imidazole-1-carboxylate

C11H16F3N3O2 — CID 166164059

IUPACtert-butyl 2-(1-aminoethyl)-4-(trifluoromethyl)imidazole-1-carboxylate
SMILESCC(N)c1nc(C(F)(F)F)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C11H16F3N3O2/c1-6(15)8-16-7(11(12,13)14)5-17(8)9(18)19-10(2,3)4/h5-6H,15H2,1-4H3
InChIKeyALFYXLFLBRZAFF-UHFFFAOYSA-N
MW279.26 g/mol
LogP2.70
Rot. Bonds1

About tert-butyl 2-(1-aminoethyl)-4-(trifluoromethyl)imidazole-1-carboxylate

tert-butyl 2-(1-aminoethyl)-4-(trifluoromethyl)imidazole-1-carboxylate (PubChem CID 166164059) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is tert-butyl 2-(1-aminoethyl)-4-(trifluoromethyl)imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1-aminoethyl)-4-(trifluoromethyl)imidazole-1-carboxylate
PubChem CID166164059
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Nametert-butyl 2-(1-aminoethyl)-4-(trifluoromethyl)imidazole-1-carboxylate
SMILESCC(N)c1nc(C(F)(F)F)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C11H16F3N3O2/c1-6(15)8-16-7(11(12,13)14)5-17(8)9(18)19-10(2,3)4/h5-6H,15H2,1-4H3
InChIKeyALFYXLFLBRZAFF-UHFFFAOYSA-N
XLogP2.70
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-aminoethyl)-4-(trifluoromethyl)imidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-(1-aminoethyl)-4-(trifluoromethyl)imidazole-1-carboxylate (CID 166164059) is tert-butyl 2-(1-aminoethyl)-4-(trifluoromethyl)imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(1-aminoethyl)-4-(trifluoromethyl)imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(1-aminoethyl)-4-(trifluoromethyl)imidazole-1-carboxylate is CC(N)c1nc(C(F)(F)F)cn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(1-aminoethyl)-4-(trifluoromethyl)imidazole-1-carboxylate?
The InChIKey is ALFYXLFLBRZAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-6(15)8-16-7(11(12,13)14)5-17(8)9(18)19-10(2,3)4/h5-6H,15H2,1-4H3.
What are the key properties of tert-butyl 2-(1-aminoethyl)-4-(trifluoromethyl)imidazole-1-carboxylate?
tert-butyl 2-(1-aminoethyl)-4-(trifluoromethyl)imidazole-1-carboxylate has a molecular weight of 279.26 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-aminoethyl)-4-(trifluoromethyl)imidazole-1-carboxylate is sourced from PubChem (CID 166164059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).