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

C12H13BrFN3 — CID 65231014

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine
SMILESFc1cc(Br)ccc1CNCCc1cnc[nH]1
InChIInChI=1S/C12H13BrFN3/c13-10-2-1-9(12(14)5-10)6-15-4-3-11-7-16-8-17-11/h1-2,5,7-8,15H,3-4,6H2,(H,16,17)
InChIKeyJZKRYQDYLQXWNC-UHFFFAOYSA-N
MW298.16 g/mol
LogP2.64
Rot. Bonds5

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

N-[(4-bromo-2-fluorophenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine (PubChem CID 65231014) has the molecular formula C12H13BrFN3 and a molecular weight of 298.16 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine
PubChem CID65231014
Molecular FormulaC12H13BrFN3
Molecular Weight298.16 g/mol
Exact Mass297.03
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine
SMILESFc1cc(Br)ccc1CNCCc1cnc[nH]1
InChIInChI=1S/C12H13BrFN3/c13-10-2-1-9(12(14)5-10)6-15-4-3-11-7-16-8-17-11/h1-2,5,7-8,15H,3-4,6H2,(H,16,17)
InChIKeyJZKRYQDYLQXWNC-UHFFFAOYSA-N
XLogP2.64
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2,5-difluorophenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine
CID 65230885
N-[(4-bromo-2-fluorophenyl)methyl]-3-fluoropropan-1-amine
CID 115733054
N-[(4-bromo-2-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 78910576
N-(fluoromethyl)-2-(1H-imidazol-5-yl)ethanamine;hydrochloride
CID 70625954
N-[(4-bromo-2-fluorophenyl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine
CID 106042182
2-(1H-imidazol-5-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]ethanamine
CID 65230472
2-(1H-imidazol-5-yl)-N-(isoquinolin-4-ylmethyl)ethanamine
CID 104503928
N-[(4-bromo-2-fluorophenyl)methyl]-3-ethoxypropan-1-amine
CID 43242817
N-(2,3-dihydro-1H-indol-7-ylmethyl)-2-(1H-imidazol-5-yl)ethanamine
CID 80650330
N-[(4-bromo-2-fluorophenyl)methyl]ethanamine;ethane
CID 143672674
N-[(4-bromo-2-fluorophenyl)methyl]-N'-cyclopropylethane-1,2-diamine
CID 115619711
2-(1H-imidazol-5-yl)-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
CID 64988409

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine (CID 65231014) is N-[(4-bromo-2-fluorophenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine is Fc1cc(Br)ccc1CNCCc1cnc[nH]1.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine?
The InChIKey is JZKRYQDYLQXWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3/c13-10-2-1-9(12(14)5-10)6-15-4-3-11-7-16-8-17-11/h1-2,5,7-8,15H,3-4,6H2,(H,16,17).
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine?
N-[(4-bromo-2-fluorophenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine has a molecular weight of 298.16 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine is sourced from PubChem (CID 65231014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).