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

C17H15BrFN3 — CID 82558825

IUPAC2-[[1-[(3-bromo-4-fluorophenyl)methyl]imidazol-2-yl]methyl]aniline
SMILESNc1ccccc1Cc1nccn1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C17H15BrFN3/c18-14-9-12(5-6-15(14)19)11-22-8-7-21-17(22)10-13-3-1-2-4-16(13)20/h1-9H,10-11,20H2
InChIKeyKXCBDJMDRQJRKI-UHFFFAOYSA-N
MW360.23 g/mol
LogP4.01
Rot. Bonds4

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

2-[[1-[(3-bromo-4-fluorophenyl)methyl]imidazol-2-yl]methyl]aniline (PubChem CID 82558825) has the molecular formula C17H15BrFN3 and a molecular weight of 360.23 g/mol. Its IUPAC name is 2-[[1-[(3-bromo-4-fluorophenyl)methyl]imidazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name2-[[1-[(3-bromo-4-fluorophenyl)methyl]imidazol-2-yl]methyl]aniline
PubChem CID82558825
Molecular FormulaC17H15BrFN3
Molecular Weight360.23 g/mol
Exact Mass359.04
IUPAC Name2-[[1-[(3-bromo-4-fluorophenyl)methyl]imidazol-2-yl]methyl]aniline
SMILESNc1ccccc1Cc1nccn1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C17H15BrFN3/c18-14-9-12(5-6-15(14)19)11-22-8-7-21-17(22)10-13-3-1-2-4-16(13)20/h1-9H,10-11,20H2
InChIKeyKXCBDJMDRQJRKI-UHFFFAOYSA-N
XLogP4.01
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 54.01
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

1-[(3-bromo-4-fluorophenyl)methyl]-2-[(2,4-difluorophenyl)methyl]imidazole
CID 82561944
1-[(3-bromo-4-fluorophenyl)methyl]-2-[(1-methylimidazol-2-yl)methyl]imidazole
CID 82561916
1-[(3-bromo-4-fluorophenyl)methyl]-2-(2,2,2-trifluoroethyl)imidazole
CID 82561760
N-[[1-[(3-bromo-4-fluorophenyl)methyl]imidazol-2-yl]methyl]-2-methylpropan-2-amine
CID 62222547
5-[[1-[(3-bromo-4-fluorophenyl)methyl]imidazol-2-yl]methyl]-1-methyl-2,3-dihydroindole
CID 82561956
3-[[2-[(2,3,4-trifluorophenyl)methyl]imidazol-1-yl]methyl]aniline
CID 82558402
2-[[2-[(4-methoxyphenyl)methyl]imidazol-1-yl]methyl]aniline
CID 82557938
2-[2-[(2-aminophenyl)methyl]imidazol-1-yl]acetic acid
CID 82558769
2-[(4-bromophenyl)methyl]-1-[(2,3,4-trifluorophenyl)methyl]imidazole
CID 82561855
[4-[[2-[(3,4-difluorophenyl)methyl]imidazol-1-yl]methyl]phenyl]methanamine
CID 82558352
2-[[1-[3-(dimethylamino)propyl]imidazol-2-yl]methyl]aniline
CID 82558780
3-[[2-[(3,4-difluorophenyl)methyl]imidazol-1-yl]methyl]phenol
CID 82560208

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-bromo-4-fluorophenyl)methyl]imidazol-2-yl]methyl]aniline?
The IUPAC name of 2-[[1-[(3-bromo-4-fluorophenyl)methyl]imidazol-2-yl]methyl]aniline (CID 82558825) is 2-[[1-[(3-bromo-4-fluorophenyl)methyl]imidazol-2-yl]methyl]aniline.
What is the SMILES notation for 2-[[1-[(3-bromo-4-fluorophenyl)methyl]imidazol-2-yl]methyl]aniline?
The canonical SMILES for 2-[[1-[(3-bromo-4-fluorophenyl)methyl]imidazol-2-yl]methyl]aniline is Nc1ccccc1Cc1nccn1Cc1ccc(F)c(Br)c1.
What is the InChIKey of 2-[[1-[(3-bromo-4-fluorophenyl)methyl]imidazol-2-yl]methyl]aniline?
The InChIKey is KXCBDJMDRQJRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN3/c18-14-9-12(5-6-15(14)19)11-22-8-7-21-17(22)10-13-3-1-2-4-16(13)20/h1-9H,10-11,20H2.
What are the key properties of 2-[[1-[(3-bromo-4-fluorophenyl)methyl]imidazol-2-yl]methyl]aniline?
2-[[1-[(3-bromo-4-fluorophenyl)methyl]imidazol-2-yl]methyl]aniline has a molecular weight of 360.23 g/mol, XLogP of 4.01, 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-4-fluorophenyl)methyl]imidazol-2-yl]methyl]aniline is sourced from PubChem (CID 82558825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).