5-amino-4-[2-(difluoromethoxy)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one

C13H11F2N3O2 — CID 79968099

IUPAC5-amino-4-[2-(difluoromethoxy)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one
SMILESC#CCN1C(=O)N=C(N)C1c1ccccc1OC(F)F
InChIInChI=1S/C13H11F2N3O2/c1-2-7-18-10(11(16)17-13(18)19)8-5-3-4-6-9(8)20-12(14)15/h1,3-6,10,12H,7H2,(H2,16,17,19)
InChIKeyAIBMFYYDIPIOSF-UHFFFAOYSA-N
MW279.25 g/mol
LogP1.76
Rot. Bonds4

About 5-amino-4-[2-(difluoromethoxy)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one

5-amino-4-[2-(difluoromethoxy)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one (PubChem CID 79968099) has the molecular formula C13H11F2N3O2 and a molecular weight of 279.25 g/mol. Its IUPAC name is 5-amino-4-[2-(difluoromethoxy)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one.

Molecular Properties

Compound Name5-amino-4-[2-(difluoromethoxy)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one
PubChem CID79968099
Molecular FormulaC13H11F2N3O2
Molecular Weight279.25 g/mol
Exact Mass279.08
IUPAC Name5-amino-4-[2-(difluoromethoxy)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one
SMILESC#CCN1C(=O)N=C(N)C1c1ccccc1OC(F)F
InChIInChI=1S/C13H11F2N3O2/c1-2-7-18-10(11(16)17-13(18)19)8-5-3-4-6-9(8)20-12(14)15/h1,3-6,10,12H,7H2,(H2,16,17,19)
InChIKeyAIBMFYYDIPIOSF-UHFFFAOYSA-N
XLogP1.76
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 51.76
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-amino-4-[2-(difluoromethoxy)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one?
The IUPAC name of 5-amino-4-[2-(difluoromethoxy)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one (CID 79968099) is 5-amino-4-[2-(difluoromethoxy)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one.
What is the SMILES notation for 5-amino-4-[2-(difluoromethoxy)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one?
The canonical SMILES for 5-amino-4-[2-(difluoromethoxy)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one is C#CCN1C(=O)N=C(N)C1c1ccccc1OC(F)F.
What is the InChIKey of 5-amino-4-[2-(difluoromethoxy)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one?
The InChIKey is AIBMFYYDIPIOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O2/c1-2-7-18-10(11(16)17-13(18)19)8-5-3-4-6-9(8)20-12(14)15/h1,3-6,10,12H,7H2,(H2,16,17,19).
What are the key properties of 5-amino-4-[2-(difluoromethoxy)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one?
5-amino-4-[2-(difluoromethoxy)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one has a molecular weight of 279.25 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[2-(difluoromethoxy)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one is sourced from PubChem (CID 79968099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).