N-[(2-bromo-6-fluorophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine

C17H14BrFN4O2 — CID 4007690

IUPACN-[(2-bromo-6-fluorophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine
SMILESCn1c(-c2cccc([N+](=O)[O-])c2)cnc1NCc1c(F)cccc1Br
InChIInChI=1S/C17H14BrFN4O2/c1-22-16(11-4-2-5-12(8-11)23(24)25)10-21-17(22)20-9-13-14(18)6-3-7-15(13)19/h2-8,10H,9H2,1H3,(H,20,21)
InChIKeyJOELJGKPLDGQPI-UHFFFAOYSA-N
MW405.23 g/mol
LogP4.51
Rot. Bonds5

About N-[(2-bromo-6-fluorophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine

N-[(2-bromo-6-fluorophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine (PubChem CID 4007690) has the molecular formula C17H14BrFN4O2 and a molecular weight of 405.23 g/mol. Its IUPAC name is N-[(2-bromo-6-fluorophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine.

Molecular Properties

Compound NameN-[(2-bromo-6-fluorophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine
PubChem CID4007690
Molecular FormulaC17H14BrFN4O2
Molecular Weight405.23 g/mol
Exact Mass404.03
IUPAC NameN-[(2-bromo-6-fluorophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine
SMILESCn1c(-c2cccc([N+](=O)[O-])c2)cnc1NCc1c(F)cccc1Br
InChIInChI=1S/C17H14BrFN4O2/c1-22-16(11-4-2-5-12(8-11)23(24)25)10-21-17(22)20-9-13-14(18)6-3-7-15(13)19/h2-8,10H,9H2,1H3,(H,20,21)
InChIKeyJOELJGKPLDGQPI-UHFFFAOYSA-N
XLogP4.51
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.23
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-6-fluorophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine?
The IUPAC name of N-[(2-bromo-6-fluorophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine (CID 4007690) is N-[(2-bromo-6-fluorophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine.
What is the SMILES notation for N-[(2-bromo-6-fluorophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine?
The canonical SMILES for N-[(2-bromo-6-fluorophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine is Cn1c(-c2cccc([N+](=O)[O-])c2)cnc1NCc1c(F)cccc1Br.
What is the InChIKey of N-[(2-bromo-6-fluorophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine?
The InChIKey is JOELJGKPLDGQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN4O2/c1-22-16(11-4-2-5-12(8-11)23(24)25)10-21-17(22)20-9-13-14(18)6-3-7-15(13)19/h2-8,10H,9H2,1H3,(H,20,21).
What are the key properties of N-[(2-bromo-6-fluorophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine?
N-[(2-bromo-6-fluorophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine has a molecular weight of 405.23 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-6-fluorophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine is sourced from PubChem (CID 4007690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).