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

C16H13BrFN3 — CID 79700240

IUPAC4-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]aniline
SMILESNc1ccc(-c2nccn2Cc2cc(F)cc(Br)c2)cc1
InChIInChI=1S/C16H13BrFN3/c17-13-7-11(8-14(18)9-13)10-21-6-5-20-16(21)12-1-3-15(19)4-2-12/h1-9H,10,19H2
InChIKeyCLILKGKDAMGAGH-UHFFFAOYSA-N
MW346.20 g/mol
LogP4.08
Rot. Bonds3

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

4-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]aniline (PubChem CID 79700240) has the molecular formula C16H13BrFN3 and a molecular weight of 346.20 g/mol. Its IUPAC name is 4-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]aniline.

Molecular Properties

Compound Name4-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]aniline
PubChem CID79700240
Molecular FormulaC16H13BrFN3
Molecular Weight346.20 g/mol
Exact Mass345.03
IUPAC Name4-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]aniline
SMILESNc1ccc(-c2nccn2Cc2cc(F)cc(Br)c2)cc1
InChIInChI=1S/C16H13BrFN3/c17-13-7-11(8-14(18)9-13)10-21-6-5-20-16(21)12-1-3-15(19)4-2-12/h1-9H,10,19H2
InChIKeyCLILKGKDAMGAGH-UHFFFAOYSA-N
XLogP4.08
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]-N,N-dimethylaniline
CID 82562114
3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]aniline
CID 82559674
1-[(4-bromophenyl)methyl]-2-(3,4-difluorophenyl)imidazole
CID 82562103
4-[[2-[4-(dimethylamino)phenyl]imidazol-1-yl]methyl]aniline
CID 82559230
2-[2-(3-bromo-5-fluorophenyl)imidazol-1-yl]ethanamine
CID 82559780
4-[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]aniline
CID 102855873
3-amino-1-[(3-bromo-5-fluorophenyl)methyl]pyridin-2-one
CID 79710063
3-fluoro-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline
CID 112646317
1-[(3-bromo-4-fluorophenyl)methyl]-2-(4-tert-butylphenyl)imidazole
CID 82562137
N-[[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]methyl]ethanamine
CID 79701330
2-[[2-(3-bromo-5-fluorophenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560852
4-[1-(cyclobutylmethyl)imidazol-2-yl]aniline
CID 65458282

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]aniline?
The IUPAC name of 4-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]aniline (CID 79700240) is 4-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]aniline.
What is the SMILES notation for 4-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]aniline?
The canonical SMILES for 4-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]aniline is Nc1ccc(-c2nccn2Cc2cc(F)cc(Br)c2)cc1.
What is the InChIKey of 4-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]aniline?
The InChIKey is CLILKGKDAMGAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN3/c17-13-7-11(8-14(18)9-13)10-21-6-5-20-16(21)12-1-3-15(19)4-2-12/h1-9H,10,19H2.
What are the key properties of 4-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]aniline?
4-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]aniline has a molecular weight of 346.20 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]aniline is sourced from PubChem (CID 79700240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).