2,4-difluoro-3-(1-iodoimidazo[1,5-a]pyrazin-6-yl)aniline

C12H7F2IN4 — CID 164594670

IUPAC2,4-difluoro-3-(1-iodoimidazo[1,5-a]pyrazin-6-yl)aniline
SMILESNc1ccc(F)c(-c2cn3cnc(I)c3cn2)c1F
InChIInChI=1S/C12H7F2IN4/c13-6-1-2-7(16)11(14)10(6)8-4-19-5-18-12(15)9(19)3-17-8/h1-5H,16H2
InChIKeyPTYNPKJONWZVCO-UHFFFAOYSA-N
MW372.12 g/mol
LogP2.86
Rot. Bonds1

About 2,4-difluoro-3-(1-iodoimidazo[1,5-a]pyrazin-6-yl)aniline

2,4-difluoro-3-(1-iodoimidazo[1,5-a]pyrazin-6-yl)aniline (PubChem CID 164594670) has the molecular formula C12H7F2IN4 and a molecular weight of 372.12 g/mol. Its IUPAC name is 2,4-difluoro-3-(1-iodoimidazo[1,5-a]pyrazin-6-yl)aniline.

Molecular Properties

Compound Name2,4-difluoro-3-(1-iodoimidazo[1,5-a]pyrazin-6-yl)aniline
PubChem CID164594670
Molecular FormulaC12H7F2IN4
Molecular Weight372.12 g/mol
Exact Mass371.97
IUPAC Name2,4-difluoro-3-(1-iodoimidazo[1,5-a]pyrazin-6-yl)aniline
SMILESNc1ccc(F)c(-c2cn3cnc(I)c3cn2)c1F
InChIInChI=1S/C12H7F2IN4/c13-6-1-2-7(16)11(14)10(6)8-4-19-5-18-12(15)9(19)3-17-8/h1-5H,16H2
InChIKeyPTYNPKJONWZVCO-UHFFFAOYSA-N
XLogP2.86
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.12
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3-(1-iodoimidazo[1,5-a]pyrazin-6-yl)aniline?
The IUPAC name of 2,4-difluoro-3-(1-iodoimidazo[1,5-a]pyrazin-6-yl)aniline (CID 164594670) is 2,4-difluoro-3-(1-iodoimidazo[1,5-a]pyrazin-6-yl)aniline.
What is the SMILES notation for 2,4-difluoro-3-(1-iodoimidazo[1,5-a]pyrazin-6-yl)aniline?
The canonical SMILES for 2,4-difluoro-3-(1-iodoimidazo[1,5-a]pyrazin-6-yl)aniline is Nc1ccc(F)c(-c2cn3cnc(I)c3cn2)c1F.
What is the InChIKey of 2,4-difluoro-3-(1-iodoimidazo[1,5-a]pyrazin-6-yl)aniline?
The InChIKey is PTYNPKJONWZVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F2IN4/c13-6-1-2-7(16)11(14)10(6)8-4-19-5-18-12(15)9(19)3-17-8/h1-5H,16H2.
What are the key properties of 2,4-difluoro-3-(1-iodoimidazo[1,5-a]pyrazin-6-yl)aniline?
2,4-difluoro-3-(1-iodoimidazo[1,5-a]pyrazin-6-yl)aniline has a molecular weight of 372.12 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3-(1-iodoimidazo[1,5-a]pyrazin-6-yl)aniline is sourced from PubChem (CID 164594670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).