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

C13H15BrFN3 — CID 106718575

IUPACN-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(Cc2ccc(Br)cc2F)cn1
InChIInChI=1S/C13H15BrFN3/c1-2-16-6-12-8-18(9-17-12)7-10-3-4-11(14)5-13(10)15/h3-5,8-9,16H,2,6-7H2,1H3
InChIKeyRJRRCUOGRZRREZ-UHFFFAOYSA-N
MW312.19 g/mol
LogP2.94
Rot. Bonds5

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

N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]ethanamine (PubChem CID 106718575) has the molecular formula C13H15BrFN3 and a molecular weight of 312.19 g/mol. Its IUPAC name is N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]ethanamine
PubChem CID106718575
Molecular FormulaC13H15BrFN3
Molecular Weight312.19 g/mol
Exact Mass311.04
IUPAC NameN-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(Cc2ccc(Br)cc2F)cn1
InChIInChI=1S/C13H15BrFN3/c1-2-16-6-12-8-18(9-17-12)7-10-3-4-11(14)5-13(10)15/h3-5,8-9,16H,2,6-7H2,1H3
InChIKeyRJRRCUOGRZRREZ-UHFFFAOYSA-N
XLogP2.94
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106718946
N-[(4-bromo-2-fluorophenyl)methyl]ethanamine;ethane
CID 143672674
3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile
CID 106718650
N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-2-yl]methyl]ethanamine
CID 62221262
N-[[1-[(5-bromo-3-pyridinyl)methyl]imidazol-4-yl]methyl]ethanamine
CID 106718876
N-[[1-[(2-methylquinolin-4-yl)methyl]imidazol-4-yl]methyl]ethanamine
CID 106718858
N-[[1-[(2-fluoro-4-methoxyphenyl)methyl]imidazol-4-yl]methyl]propan-2-amine
CID 106719299
N-[[1-(4-bromo-2-chlorophenyl)imidazol-4-yl]methyl]ethanamine
CID 114203932
3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-methoxybenzonitrile
CID 106718872
4-ethyl-1-[(2-fluorophenyl)methyl]imidazole
CID 155366804
N-[[1-[(5-methyl-3-pyridinyl)methyl]imidazol-4-yl]methyl]ethanamine
CID 106718891
N-[[1-[(2,6-difluorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719254

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]ethanamine (CID 106718575) is N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]ethanamine is CCNCc1cn(Cc2ccc(Br)cc2F)cn1.
What is the InChIKey of N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]ethanamine?
The InChIKey is RJRRCUOGRZRREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3/c1-2-16-6-12-8-18(9-17-12)7-10-3-4-11(14)5-13(10)15/h3-5,8-9,16H,2,6-7H2,1H3.
What are the key properties of N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]ethanamine?
N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]ethanamine has a molecular weight of 312.19 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 106718575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).