5-(4-bromo-2-fluorophenyl)-3-prop-2-ynylimidazol-4-amine

C12H9BrFN3 — CID 62225070

IUPAC5-(4-bromo-2-fluorophenyl)-3-prop-2-ynylimidazol-4-amine
SMILESC#CCn1cnc(-c2ccc(Br)cc2F)c1N
InChIInChI=1S/C12H9BrFN3/c1-2-5-17-7-16-11(12(17)15)9-4-3-8(13)6-10(9)14/h1,3-4,6-7H,5,15H2
InChIKeyWXFVBVUJFJXDBH-UHFFFAOYSA-N
MW294.13 g/mol
LogP2.67
Rot. Bonds2

About 5-(4-bromo-2-fluorophenyl)-3-prop-2-ynylimidazol-4-amine

5-(4-bromo-2-fluorophenyl)-3-prop-2-ynylimidazol-4-amine (PubChem CID 62225070) has the molecular formula C12H9BrFN3 and a molecular weight of 294.13 g/mol. Its IUPAC name is 5-(4-bromo-2-fluorophenyl)-3-prop-2-ynylimidazol-4-amine.

Molecular Properties

Compound Name5-(4-bromo-2-fluorophenyl)-3-prop-2-ynylimidazol-4-amine
PubChem CID62225070
Molecular FormulaC12H9BrFN3
Molecular Weight294.13 g/mol
Exact Mass293.00
IUPAC Name5-(4-bromo-2-fluorophenyl)-3-prop-2-ynylimidazol-4-amine
SMILESC#CCn1cnc(-c2ccc(Br)cc2F)c1N
InChIInChI=1S/C12H9BrFN3/c1-2-5-17-7-16-11(12(17)15)9-4-3-8(13)6-10(9)14/h1,3-4,6-7H,5,15H2
InChIKeyWXFVBVUJFJXDBH-UHFFFAOYSA-N
XLogP2.67
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.13
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-fluorophenyl)-3-prop-2-ynylimidazol-4-amine?
The IUPAC name of 5-(4-bromo-2-fluorophenyl)-3-prop-2-ynylimidazol-4-amine (CID 62225070) is 5-(4-bromo-2-fluorophenyl)-3-prop-2-ynylimidazol-4-amine.
What is the SMILES notation for 5-(4-bromo-2-fluorophenyl)-3-prop-2-ynylimidazol-4-amine?
The canonical SMILES for 5-(4-bromo-2-fluorophenyl)-3-prop-2-ynylimidazol-4-amine is C#CCn1cnc(-c2ccc(Br)cc2F)c1N.
What is the InChIKey of 5-(4-bromo-2-fluorophenyl)-3-prop-2-ynylimidazol-4-amine?
The InChIKey is WXFVBVUJFJXDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3/c1-2-5-17-7-16-11(12(17)15)9-4-3-8(13)6-10(9)14/h1,3-4,6-7H,5,15H2.
What are the key properties of 5-(4-bromo-2-fluorophenyl)-3-prop-2-ynylimidazol-4-amine?
5-(4-bromo-2-fluorophenyl)-3-prop-2-ynylimidazol-4-amine has a molecular weight of 294.13 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-fluorophenyl)-3-prop-2-ynylimidazol-4-amine is sourced from PubChem (CID 62225070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).