3-prop-2-ynyl-5-[2-(trifluoromethoxy)phenyl]imidazol-4-amine

C13H10F3N3O — CID 62224697

IUPAC3-prop-2-ynyl-5-[2-(trifluoromethoxy)phenyl]imidazol-4-amine
SMILESC#CCn1cnc(-c2ccccc2OC(F)(F)F)c1N
InChIInChI=1S/C13H10F3N3O/c1-2-7-19-8-18-11(12(19)17)9-5-3-4-6-10(9)20-13(14,15)16/h1,3-6,8H,7,17H2
InChIKeyBIGLWGFQUMLMIY-UHFFFAOYSA-N
MW281.24 g/mol
LogP2.66
Rot. Bonds3

About 3-prop-2-ynyl-5-[2-(trifluoromethoxy)phenyl]imidazol-4-amine

3-prop-2-ynyl-5-[2-(trifluoromethoxy)phenyl]imidazol-4-amine (PubChem CID 62224697) has the molecular formula C13H10F3N3O and a molecular weight of 281.24 g/mol. Its IUPAC name is 3-prop-2-ynyl-5-[2-(trifluoromethoxy)phenyl]imidazol-4-amine.

Molecular Properties

Compound Name3-prop-2-ynyl-5-[2-(trifluoromethoxy)phenyl]imidazol-4-amine
PubChem CID62224697
Molecular FormulaC13H10F3N3O
Molecular Weight281.24 g/mol
Exact Mass281.08
IUPAC Name3-prop-2-ynyl-5-[2-(trifluoromethoxy)phenyl]imidazol-4-amine
SMILESC#CCn1cnc(-c2ccccc2OC(F)(F)F)c1N
InChIInChI=1S/C13H10F3N3O/c1-2-7-19-8-18-11(12(19)17)9-5-3-4-6-10(9)20-13(14,15)16/h1,3-6,8H,7,17H2
InChIKeyBIGLWGFQUMLMIY-UHFFFAOYSA-N
XLogP2.66
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-prop-2-ynyl-5-[2-(trifluoromethoxy)phenyl]imidazol-4-amine?
The IUPAC name of 3-prop-2-ynyl-5-[2-(trifluoromethoxy)phenyl]imidazol-4-amine (CID 62224697) is 3-prop-2-ynyl-5-[2-(trifluoromethoxy)phenyl]imidazol-4-amine.
What is the SMILES notation for 3-prop-2-ynyl-5-[2-(trifluoromethoxy)phenyl]imidazol-4-amine?
The canonical SMILES for 3-prop-2-ynyl-5-[2-(trifluoromethoxy)phenyl]imidazol-4-amine is C#CCn1cnc(-c2ccccc2OC(F)(F)F)c1N.
What is the InChIKey of 3-prop-2-ynyl-5-[2-(trifluoromethoxy)phenyl]imidazol-4-amine?
The InChIKey is BIGLWGFQUMLMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O/c1-2-7-19-8-18-11(12(19)17)9-5-3-4-6-10(9)20-13(14,15)16/h1,3-6,8H,7,17H2.
What are the key properties of 3-prop-2-ynyl-5-[2-(trifluoromethoxy)phenyl]imidazol-4-amine?
3-prop-2-ynyl-5-[2-(trifluoromethoxy)phenyl]imidazol-4-amine has a molecular weight of 281.24 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynyl-5-[2-(trifluoromethoxy)phenyl]imidazol-4-amine is sourced from PubChem (CID 62224697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).