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

C15H15BrFN3 — CID 81441852

IUPAC5-(4-bromo-3-fluorophenyl)-2-propyl-3-prop-2-ynylimidazol-4-amine
SMILESC#CCn1c(CCC)nc(-c2ccc(Br)c(F)c2)c1N
InChIInChI=1S/C15H15BrFN3/c1-3-5-13-19-14(15(18)20(13)8-4-2)10-6-7-11(16)12(17)9-10/h2,6-7,9H,3,5,8,18H2,1H3
InChIKeyMVLPAIWHUHLIFS-UHFFFAOYSA-N
MW336.21 g/mol
LogP3.62
Rot. Bonds4

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

5-(4-bromo-3-fluorophenyl)-2-propyl-3-prop-2-ynylimidazol-4-amine (PubChem CID 81441852) has the molecular formula C15H15BrFN3 and a molecular weight of 336.21 g/mol. Its IUPAC name is 5-(4-bromo-3-fluorophenyl)-2-propyl-3-prop-2-ynylimidazol-4-amine.

Molecular Properties

Compound Name5-(4-bromo-3-fluorophenyl)-2-propyl-3-prop-2-ynylimidazol-4-amine
PubChem CID81441852
Molecular FormulaC15H15BrFN3
Molecular Weight336.21 g/mol
Exact Mass335.04
IUPAC Name5-(4-bromo-3-fluorophenyl)-2-propyl-3-prop-2-ynylimidazol-4-amine
SMILESC#CCn1c(CCC)nc(-c2ccc(Br)c(F)c2)c1N
InChIInChI=1S/C15H15BrFN3/c1-3-5-13-19-14(15(18)20(13)8-4-2)10-6-7-11(16)12(17)9-10/h2,6-7,9H,3,5,8,18H2,1H3
InChIKeyMVLPAIWHUHLIFS-UHFFFAOYSA-N
XLogP3.62
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 53.62
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-3-fluorophenyl)-2-propyl-3-prop-2-ynylimidazol-4-amine?
The IUPAC name of 5-(4-bromo-3-fluorophenyl)-2-propyl-3-prop-2-ynylimidazol-4-amine (CID 81441852) is 5-(4-bromo-3-fluorophenyl)-2-propyl-3-prop-2-ynylimidazol-4-amine.
What is the SMILES notation for 5-(4-bromo-3-fluorophenyl)-2-propyl-3-prop-2-ynylimidazol-4-amine?
The canonical SMILES for 5-(4-bromo-3-fluorophenyl)-2-propyl-3-prop-2-ynylimidazol-4-amine is C#CCn1c(CCC)nc(-c2ccc(Br)c(F)c2)c1N.
What is the InChIKey of 5-(4-bromo-3-fluorophenyl)-2-propyl-3-prop-2-ynylimidazol-4-amine?
The InChIKey is MVLPAIWHUHLIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFN3/c1-3-5-13-19-14(15(18)20(13)8-4-2)10-6-7-11(16)12(17)9-10/h2,6-7,9H,3,5,8,18H2,1H3.
What are the key properties of 5-(4-bromo-3-fluorophenyl)-2-propyl-3-prop-2-ynylimidazol-4-amine?
5-(4-bromo-3-fluorophenyl)-2-propyl-3-prop-2-ynylimidazol-4-amine has a molecular weight of 336.21 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3-fluorophenyl)-2-propyl-3-prop-2-ynylimidazol-4-amine is sourced from PubChem (CID 81441852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).