5-amino-4-[3-(difluoromethyl)phenyl]-3-prop-2-enyl-4H-imidazol-2-one

C13H13F2N3O — CID 115530438

IUPAC5-amino-4-[3-(difluoromethyl)phenyl]-3-prop-2-enyl-4H-imidazol-2-one
SMILESC=CCN1C(=O)N=C(N)C1c1cccc(C(F)F)c1
InChIInChI=1S/C13H13F2N3O/c1-2-6-18-10(12(16)17-13(18)19)8-4-3-5-9(7-8)11(14)15/h2-5,7,10-11H,1,6H2,(H2,16,17,19)
InChIKeyHAUGICBDOCIZGU-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.64
Rot. Bonds4

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

5-amino-4-[3-(difluoromethyl)phenyl]-3-prop-2-enyl-4H-imidazol-2-one (PubChem CID 115530438) has the molecular formula C13H13F2N3O and a molecular weight of 265.26 g/mol. Its IUPAC name is 5-amino-4-[3-(difluoromethyl)phenyl]-3-prop-2-enyl-4H-imidazol-2-one.

Molecular Properties

Compound Name5-amino-4-[3-(difluoromethyl)phenyl]-3-prop-2-enyl-4H-imidazol-2-one
PubChem CID115530438
Molecular FormulaC13H13F2N3O
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name5-amino-4-[3-(difluoromethyl)phenyl]-3-prop-2-enyl-4H-imidazol-2-one
SMILESC=CCN1C(=O)N=C(N)C1c1cccc(C(F)F)c1
InChIInChI=1S/C13H13F2N3O/c1-2-6-18-10(12(16)17-13(18)19)8-4-3-5-9(7-8)11(14)15/h2-5,7,10-11H,1,6H2,(H2,16,17,19)
InChIKeyHAUGICBDOCIZGU-UHFFFAOYSA-N
XLogP2.64
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[3-(difluoromethyl)phenyl]-3-prop-2-enyl-4H-imidazol-2-one?
The IUPAC name of 5-amino-4-[3-(difluoromethyl)phenyl]-3-prop-2-enyl-4H-imidazol-2-one (CID 115530438) is 5-amino-4-[3-(difluoromethyl)phenyl]-3-prop-2-enyl-4H-imidazol-2-one.
What is the SMILES notation for 5-amino-4-[3-(difluoromethyl)phenyl]-3-prop-2-enyl-4H-imidazol-2-one?
The canonical SMILES for 5-amino-4-[3-(difluoromethyl)phenyl]-3-prop-2-enyl-4H-imidazol-2-one is C=CCN1C(=O)N=C(N)C1c1cccc(C(F)F)c1.
What is the InChIKey of 5-amino-4-[3-(difluoromethyl)phenyl]-3-prop-2-enyl-4H-imidazol-2-one?
The InChIKey is HAUGICBDOCIZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O/c1-2-6-18-10(12(16)17-13(18)19)8-4-3-5-9(7-8)11(14)15/h2-5,7,10-11H,1,6H2,(H2,16,17,19).
What are the key properties of 5-amino-4-[3-(difluoromethyl)phenyl]-3-prop-2-enyl-4H-imidazol-2-one?
5-amino-4-[3-(difluoromethyl)phenyl]-3-prop-2-enyl-4H-imidazol-2-one has a molecular weight of 265.26 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[3-(difluoromethyl)phenyl]-3-prop-2-enyl-4H-imidazol-2-one is sourced from PubChem (CID 115530438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).