1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone

C13H13BrFN3O — CID 107501548

IUPAC1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone
SMILESNCCn1cnc(C(=O)Cc2cc(F)ccc2Br)c1
InChIInChI=1S/C13H13BrFN3O/c14-11-2-1-10(15)5-9(11)6-13(19)12-7-18(4-3-16)8-17-12/h1-2,5,7-8H,3-4,6,16H2
InChIKeyDWWMIDRRIKQSHT-UHFFFAOYSA-N
MW326.17 g/mol
LogP2.17
Rot. Bonds5

About 1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone

1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone (PubChem CID 107501548) has the molecular formula C13H13BrFN3O and a molecular weight of 326.17 g/mol. Its IUPAC name is 1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone
PubChem CID107501548
Molecular FormulaC13H13BrFN3O
Molecular Weight326.17 g/mol
Exact Mass325.02
IUPAC Name1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone
SMILESNCCn1cnc(C(=O)Cc2cc(F)ccc2Br)c1
InChIInChI=1S/C13H13BrFN3O/c14-11-2-1-10(15)5-9(11)6-13(19)12-7-18(4-3-16)8-17-12/h1-2,5,7-8H,3-4,6,16H2
InChIKeyDWWMIDRRIKQSHT-UHFFFAOYSA-N
XLogP2.17
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromo-5-fluorophenyl)-1-(1-methylpyrazol-3-yl)ethanone
CID 65195468
1-(2-aminoethyl)-N-(4-bromo-3-fluorophenyl)imidazole-4-carboxamide
CID 107499002
1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2,5-dimethylpyrazol-3-yl)ethanone
CID 107501634
1-(2-aminoethyl)-N-[(2-bromophenyl)methyl]imidazole-4-carboxamide
CID 107497860
2-(2-bromo-5-fluorophenyl)-1-(5-methylpyrazin-2-yl)ethanone
CID 105090063
2-(2-bromo-5-fluorophenyl)-1-(4-methyl-2-pyridinyl)ethanone
CID 63840218
1-(2-aminoethyl)-N-(5-bromo-2-fluorophenyl)imidazole-4-carboxamide
CID 107496029
[1-(2-aminoethyl)imidazol-4-yl]-(2,6-difluorophenyl)methanone
CID 107501399
1-[2-(aminomethyl)-4-pyridinyl]-2-(2-bromo-5-fluorophenyl)ethanone
CID 116601812
[1-(2-aminoethyl)imidazol-4-yl]-(3-fluoro-5-methylphenyl)methanone
CID 107501248
1-[1-(2-aminoethyl)triazol-4-yl]-2-(5-fluoro-2-methylphenyl)ethanone
CID 105376615
1-(2-bromo-4-fluorophenyl)-2-(2-bromo-5-fluorophenyl)ethanone
CID 114968179

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone?
The IUPAC name of 1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone (CID 107501548) is 1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone.
What is the SMILES notation for 1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone?
The canonical SMILES for 1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone is NCCn1cnc(C(=O)Cc2cc(F)ccc2Br)c1.
What is the InChIKey of 1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone?
The InChIKey is DWWMIDRRIKQSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O/c14-11-2-1-10(15)5-9(11)6-13(19)12-7-18(4-3-16)8-17-12/h1-2,5,7-8H,3-4,6,16H2.
What are the key properties of 1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone?
1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone has a molecular weight of 326.17 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone is sourced from PubChem (CID 107501548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).