2-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-4-yl]ethanamine

C12H13BrFN3 — CID 79982894

IUPAC2-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-4-yl]ethanamine
SMILESNCCc1cn(Cc2cc(F)cc(Br)c2)cn1
InChIInChI=1S/C12H13BrFN3/c13-10-3-9(4-11(14)5-10)6-17-7-12(1-2-15)16-8-17/h3-5,7-8H,1-2,6,15H2
InChIKeyYUSVEPBTGPRFJA-UHFFFAOYSA-N
MW298.16 g/mol
LogP2.33
Rot. Bonds4

About 2-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-4-yl]ethanamine

2-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-4-yl]ethanamine (PubChem CID 79982894) has the molecular formula C12H13BrFN3 and a molecular weight of 298.16 g/mol. Its IUPAC name is 2-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-4-yl]ethanamine
PubChem CID79982894
Molecular FormulaC12H13BrFN3
Molecular Weight298.16 g/mol
Exact Mass297.03
IUPAC Name2-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-4-yl]ethanamine
SMILESNCCc1cn(Cc2cc(F)cc(Br)c2)cn1
InChIInChI=1S/C12H13BrFN3/c13-10-3-9(4-11(14)5-10)6-17-7-12(1-2-15)16-8-17/h3-5,7-8H,1-2,6,15H2
InChIKeyYUSVEPBTGPRFJA-UHFFFAOYSA-N
XLogP2.33
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-4-yl]ethanamine?
The IUPAC name of 2-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-4-yl]ethanamine (CID 79982894) is 2-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-4-yl]ethanamine.
What is the SMILES notation for 2-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-4-yl]ethanamine?
The canonical SMILES for 2-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-4-yl]ethanamine is NCCc1cn(Cc2cc(F)cc(Br)c2)cn1.
What is the InChIKey of 2-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-4-yl]ethanamine?
The InChIKey is YUSVEPBTGPRFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3/c13-10-3-9(4-11(14)5-10)6-17-7-12(1-2-15)16-8-17/h3-5,7-8H,1-2,6,15H2.
What are the key properties of 2-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-4-yl]ethanamine?
2-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-4-yl]ethanamine has a molecular weight of 298.16 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-4-yl]ethanamine is sourced from PubChem (CID 79982894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).