5-(3-fluoro-4-methylphenyl)-3-prop-2-ynylimidazol-4-amine

C13H12FN3 — CID 63644498

IUPAC5-(3-fluoro-4-methylphenyl)-3-prop-2-ynylimidazol-4-amine
SMILESC#CCn1cnc(-c2ccc(C)c(F)c2)c1N
InChIInChI=1S/C13H12FN3/c1-3-6-17-8-16-12(13(17)15)10-5-4-9(2)11(14)7-10/h1,4-5,7-8H,6,15H2,2H3
InChIKeyHDBGKZUZBLEHST-UHFFFAOYSA-N
MW229.26 g/mol
LogP2.21
Rot. Bonds2

About 5-(3-fluoro-4-methylphenyl)-3-prop-2-ynylimidazol-4-amine

5-(3-fluoro-4-methylphenyl)-3-prop-2-ynylimidazol-4-amine (PubChem CID 63644498) has the molecular formula C13H12FN3 and a molecular weight of 229.26 g/mol. Its IUPAC name is 5-(3-fluoro-4-methylphenyl)-3-prop-2-ynylimidazol-4-amine.

Molecular Properties

Compound Name5-(3-fluoro-4-methylphenyl)-3-prop-2-ynylimidazol-4-amine
PubChem CID63644498
Molecular FormulaC13H12FN3
Molecular Weight229.26 g/mol
Exact Mass229.10
IUPAC Name5-(3-fluoro-4-methylphenyl)-3-prop-2-ynylimidazol-4-amine
SMILESC#CCn1cnc(-c2ccc(C)c(F)c2)c1N
InChIInChI=1S/C13H12FN3/c1-3-6-17-8-16-12(13(17)15)10-5-4-9(2)11(14)7-10/h1,4-5,7-8H,6,15H2,2H3
InChIKeyHDBGKZUZBLEHST-UHFFFAOYSA-N
XLogP2.21
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 52.21
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-(3-fluoro-4-methylphenyl)-3-prop-2-ynylimidazol-4-amine?
The IUPAC name of 5-(3-fluoro-4-methylphenyl)-3-prop-2-ynylimidazol-4-amine (CID 63644498) is 5-(3-fluoro-4-methylphenyl)-3-prop-2-ynylimidazol-4-amine.
What is the SMILES notation for 5-(3-fluoro-4-methylphenyl)-3-prop-2-ynylimidazol-4-amine?
The canonical SMILES for 5-(3-fluoro-4-methylphenyl)-3-prop-2-ynylimidazol-4-amine is C#CCn1cnc(-c2ccc(C)c(F)c2)c1N.
What is the InChIKey of 5-(3-fluoro-4-methylphenyl)-3-prop-2-ynylimidazol-4-amine?
The InChIKey is HDBGKZUZBLEHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3/c1-3-6-17-8-16-12(13(17)15)10-5-4-9(2)11(14)7-10/h1,4-5,7-8H,6,15H2,2H3.
What are the key properties of 5-(3-fluoro-4-methylphenyl)-3-prop-2-ynylimidazol-4-amine?
5-(3-fluoro-4-methylphenyl)-3-prop-2-ynylimidazol-4-amine has a molecular weight of 229.26 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methylphenyl)-3-prop-2-ynylimidazol-4-amine is sourced from PubChem (CID 63644498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).