2-tert-butyl-5-(2-fluorophenyl)-3-prop-2-ynylimidazol-4-amine

C16H18FN3 — CID 62220785

IUPAC2-tert-butyl-5-(2-fluorophenyl)-3-prop-2-ynylimidazol-4-amine
SMILESC#CCn1c(C(C)(C)C)nc(-c2ccccc2F)c1N
InChIInChI=1S/C16H18FN3/c1-5-10-20-14(18)13(19-15(20)16(2,3)4)11-8-6-7-9-12(11)17/h1,6-9H,10,18H2,2-4H3
InChIKeyLBWRDYHQIALMFR-UHFFFAOYSA-N
MW271.34 g/mol
LogP3.20
Rot. Bonds2

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

2-tert-butyl-5-(2-fluorophenyl)-3-prop-2-ynylimidazol-4-amine (PubChem CID 62220785) has the molecular formula C16H18FN3 and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-tert-butyl-5-(2-fluorophenyl)-3-prop-2-ynylimidazol-4-amine.

Molecular Properties

Compound Name2-tert-butyl-5-(2-fluorophenyl)-3-prop-2-ynylimidazol-4-amine
PubChem CID62220785
Molecular FormulaC16H18FN3
Molecular Weight271.34 g/mol
Exact Mass271.15
IUPAC Name2-tert-butyl-5-(2-fluorophenyl)-3-prop-2-ynylimidazol-4-amine
SMILESC#CCn1c(C(C)(C)C)nc(-c2ccccc2F)c1N
InChIInChI=1S/C16H18FN3/c1-5-10-20-14(18)13(19-15(20)16(2,3)4)11-8-6-7-9-12(11)17/h1,6-9H,10,18H2,2-4H3
InChIKeyLBWRDYHQIALMFR-UHFFFAOYSA-N
XLogP3.20
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.20
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 2-tert-butyl-5-(2-fluorophenyl)-3-prop-2-ynylimidazol-4-amine?
The IUPAC name of 2-tert-butyl-5-(2-fluorophenyl)-3-prop-2-ynylimidazol-4-amine (CID 62220785) is 2-tert-butyl-5-(2-fluorophenyl)-3-prop-2-ynylimidazol-4-amine.
What is the SMILES notation for 2-tert-butyl-5-(2-fluorophenyl)-3-prop-2-ynylimidazol-4-amine?
The canonical SMILES for 2-tert-butyl-5-(2-fluorophenyl)-3-prop-2-ynylimidazol-4-amine is C#CCn1c(C(C)(C)C)nc(-c2ccccc2F)c1N.
What is the InChIKey of 2-tert-butyl-5-(2-fluorophenyl)-3-prop-2-ynylimidazol-4-amine?
The InChIKey is LBWRDYHQIALMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3/c1-5-10-20-14(18)13(19-15(20)16(2,3)4)11-8-6-7-9-12(11)17/h1,6-9H,10,18H2,2-4H3.
What are the key properties of 2-tert-butyl-5-(2-fluorophenyl)-3-prop-2-ynylimidazol-4-amine?
2-tert-butyl-5-(2-fluorophenyl)-3-prop-2-ynylimidazol-4-amine has a molecular weight of 271.34 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(2-fluorophenyl)-3-prop-2-ynylimidazol-4-amine is sourced from PubChem (CID 62220785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).