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

C13H11F2N3O — CID 115525853

IUPAC5-amino-4-[4-(difluoromethyl)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one
SMILESC#CCN1C(=O)N=C(N)C1c1ccc(C(F)F)cc1
InChIInChI=1S/C13H11F2N3O/c1-2-7-18-10(12(16)17-13(18)19)8-3-5-9(6-4-8)11(14)15/h1,3-6,10-11H,7H2,(H2,16,17,19)
InChIKeySMBFDGDTYSJUQW-UHFFFAOYSA-N
MW263.25 g/mol
LogP2.09
Rot. Bonds3

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

5-amino-4-[4-(difluoromethyl)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one (PubChem CID 115525853) has the molecular formula C13H11F2N3O and a molecular weight of 263.25 g/mol. Its IUPAC name is 5-amino-4-[4-(difluoromethyl)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one.

Molecular Properties

Compound Name5-amino-4-[4-(difluoromethyl)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one
PubChem CID115525853
Molecular FormulaC13H11F2N3O
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name5-amino-4-[4-(difluoromethyl)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one
SMILESC#CCN1C(=O)N=C(N)C1c1ccc(C(F)F)cc1
InChIInChI=1S/C13H11F2N3O/c1-2-7-18-10(12(16)17-13(18)19)8-3-5-9(6-4-8)11(14)15/h1,3-6,10-11H,7H2,(H2,16,17,19)
InChIKeySMBFDGDTYSJUQW-UHFFFAOYSA-N
XLogP2.09
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[4-(difluoromethyl)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one?
The IUPAC name of 5-amino-4-[4-(difluoromethyl)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one (CID 115525853) is 5-amino-4-[4-(difluoromethyl)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one.
What is the SMILES notation for 5-amino-4-[4-(difluoromethyl)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one?
The canonical SMILES for 5-amino-4-[4-(difluoromethyl)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one is C#CCN1C(=O)N=C(N)C1c1ccc(C(F)F)cc1.
What is the InChIKey of 5-amino-4-[4-(difluoromethyl)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one?
The InChIKey is SMBFDGDTYSJUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O/c1-2-7-18-10(12(16)17-13(18)19)8-3-5-9(6-4-8)11(14)15/h1,3-6,10-11H,7H2,(H2,16,17,19).
What are the key properties of 5-amino-4-[4-(difluoromethyl)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one?
5-amino-4-[4-(difluoromethyl)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one has a molecular weight of 263.25 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[4-(difluoromethyl)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one is sourced from PubChem (CID 115525853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).