1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-fluoroindole-2,3-dione

C13H8F3N3O2 — CID 43326927

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-fluoroindole-2,3-dione
SMILESO=C1C(=O)N(Cc2nccn2C(F)F)c2cc(F)ccc21
InChIInChI=1S/C13H8F3N3O2/c14-7-1-2-8-9(5-7)19(12(21)11(8)20)6-10-17-3-4-18(10)13(15)16/h1-5,13H,6H2
InChIKeyMFFVGTBZDARZNH-UHFFFAOYSA-N
MW295.22 g/mol
LogP2.15
Rot. Bonds3

About 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-fluoroindole-2,3-dione

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-fluoroindole-2,3-dione (PubChem CID 43326927) has the molecular formula C13H8F3N3O2 and a molecular weight of 295.22 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-fluoroindole-2,3-dione.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-fluoroindole-2,3-dione
PubChem CID43326927
Molecular FormulaC13H8F3N3O2
Molecular Weight295.22 g/mol
Exact Mass295.06
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-fluoroindole-2,3-dione
SMILESO=C1C(=O)N(Cc2nccn2C(F)F)c2cc(F)ccc21
InChIInChI=1S/C13H8F3N3O2/c14-7-1-2-8-9(5-7)19(12(21)11(8)20)6-10-17-3-4-18(10)13(15)16/h1-5,13H,6H2
InChIKeyMFFVGTBZDARZNH-UHFFFAOYSA-N
XLogP2.15
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-fluoroindole-2,3-dione?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-fluoroindole-2,3-dione (CID 43326927) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-fluoroindole-2,3-dione.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-fluoroindole-2,3-dione?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-fluoroindole-2,3-dione is O=C1C(=O)N(Cc2nccn2C(F)F)c2cc(F)ccc21.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-fluoroindole-2,3-dione?
The InChIKey is MFFVGTBZDARZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O2/c14-7-1-2-8-9(5-7)19(12(21)11(8)20)6-10-17-3-4-18(10)13(15)16/h1-5,13H,6H2.
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-fluoroindole-2,3-dione?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-fluoroindole-2,3-dione has a molecular weight of 295.22 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-fluoroindole-2,3-dione is sourced from PubChem (CID 43326927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).