ethyl 2-[[2-bromo-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]acetate

C9H9BrF3N3O3 — CID 154873749

IUPACethyl 2-[[2-bromo-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1nc(Br)[nH]c1C(F)(F)F
InChIInChI=1S/C9H9BrF3N3O3/c1-2-19-4(17)3-14-7(18)5-6(9(11,12)13)16-8(10)15-5/h2-3H2,1H3,(H,14,18)(H,15,16)
InChIKeyHHLFIIXSBWXNIE-UHFFFAOYSA-N
MW344.09 g/mol
LogP1.48
Rot. Bonds4

About ethyl 2-[[2-bromo-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]acetate

ethyl 2-[[2-bromo-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]acetate (PubChem CID 154873749) has the molecular formula C9H9BrF3N3O3 and a molecular weight of 344.09 g/mol. Its IUPAC name is ethyl 2-[[2-bromo-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-bromo-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]acetate
PubChem CID154873749
Molecular FormulaC9H9BrF3N3O3
Molecular Weight344.09 g/mol
Exact Mass342.98
IUPAC Nameethyl 2-[[2-bromo-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1nc(Br)[nH]c1C(F)(F)F
InChIInChI=1S/C9H9BrF3N3O3/c1-2-19-4(17)3-14-7(18)5-6(9(11,12)13)16-8(10)15-5/h2-3H2,1H3,(H,14,18)(H,15,16)
InChIKeyHHLFIIXSBWXNIE-UHFFFAOYSA-N
XLogP1.48
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.09
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-bromo-5-(trifluoromethyl)-1H-imidazole-2-carboxylate
CID 164869396
ethyl 2-ethyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
CID 95498234
ethyl 2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
CID 57337936
ethyl 3-bromo-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 86711863
ethyl 2-[(5-bromopyridine-3-carbonyl)amino]acetate
CID 3136484
ethyl 2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]acetate
CID 47257222
(2-ethoxy-2-oxoethyl)carbamic acid
CID 18800943
ethyl 6-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 91759070
ethyl 2-[(2-bromo-5-fluorobenzoyl)amino]acetate
CID 47257275
ethyl 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate
CID 44721217
ethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2H-triazole-4-carbonyl]amino]acetate
CID 139600010
ethane;ethyl 2-[[2-(trifluoromethyl)quinoline-5-carbonyl]amino]acetate
CID 143627574

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-bromo-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-bromo-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]acetate (CID 154873749) is ethyl 2-[[2-bromo-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-bromo-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-bromo-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]acetate is CCOC(=O)CNC(=O)c1nc(Br)[nH]c1C(F)(F)F.
What is the InChIKey of ethyl 2-[[2-bromo-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]acetate?
The InChIKey is HHLFIIXSBWXNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3N3O3/c1-2-19-4(17)3-14-7(18)5-6(9(11,12)13)16-8(10)15-5/h2-3H2,1H3,(H,14,18)(H,15,16).
What are the key properties of ethyl 2-[[2-bromo-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]acetate?
ethyl 2-[[2-bromo-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]acetate has a molecular weight of 344.09 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-bromo-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]acetate is sourced from PubChem (CID 154873749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).