4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine

C11H12F3N3O — CID 67234710

IUPAC4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine
SMILESCC1(c2cc(N)ccc2F)N=C(N)OCC1(F)F
InChIInChI=1S/C11H12F3N3O/c1-10(7-4-6(15)2-3-8(7)12)11(13,14)5-18-9(16)17-10/h2-4H,5,15H2,1H3,(H2,16,17)
InChIKeyCDBGAKMNHLUBCS-UHFFFAOYSA-N
MW259.23 g/mol
LogP1.60
Rot. Bonds1

About 4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine

4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine (PubChem CID 67234710) has the molecular formula C11H12F3N3O and a molecular weight of 259.23 g/mol. Its IUPAC name is 4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine.

Molecular Properties

Compound Name4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine
PubChem CID67234710
Molecular FormulaC11H12F3N3O
Molecular Weight259.23 g/mol
Exact Mass259.09
IUPAC Name4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine
SMILESCC1(c2cc(N)ccc2F)N=C(N)OCC1(F)F
InChIInChI=1S/C11H12F3N3O/c1-10(7-4-6(15)2-3-8(7)12)11(13,14)5-18-9(16)17-10/h2-4H,5,15H2,1H3,(H2,16,17)
InChIKeyCDBGAKMNHLUBCS-UHFFFAOYSA-N
XLogP1.60
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine?
The IUPAC name of 4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine (CID 67234710) is 4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine.
What is the SMILES notation for 4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine?
The canonical SMILES for 4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine is CC1(c2cc(N)ccc2F)N=C(N)OCC1(F)F.
What is the InChIKey of 4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine?
The InChIKey is CDBGAKMNHLUBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O/c1-10(7-4-6(15)2-3-8(7)12)11(13,14)5-18-9(16)17-10/h2-4H,5,15H2,1H3,(H2,16,17).
What are the key properties of 4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine?
4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine has a molecular weight of 259.23 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine is sourced from PubChem (CID 67234710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).