3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorobenzamide

C12H12F3N3O2 — CID 57475853

IUPAC3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorobenzamide
SMILESC[C@]1(c2cc(C(N)=O)ccc2F)N=C(N)OCC1(F)F
InChIInChI=1S/C12H12F3N3O2/c1-11(12(14,15)5-20-10(17)18-11)7-4-6(9(16)19)2-3-8(7)13/h2-4H,5H2,1H3,(H2,16,19)(H2,17,18)/t11-/m1/s1
InChIKeyYRPGSIFGNLRRAI-LLVKDONJSA-N
MW287.24 g/mol
LogP1.12
Rot. Bonds2

About 3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorobenzamide

3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorobenzamide (PubChem CID 57475853) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is 3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorobenzamide
PubChem CID57475853
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Name3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorobenzamide
SMILESC[C@]1(c2cc(C(N)=O)ccc2F)N=C(N)OCC1(F)F
InChIInChI=1S/C12H12F3N3O2/c1-11(12(14,15)5-20-10(17)18-11)7-4-6(9(16)19)2-3-8(7)13/h2-4H,5H2,1H3,(H2,16,19)(H2,17,18)/t11-/m1/s1
InChIKeyYRPGSIFGNLRRAI-LLVKDONJSA-N
XLogP1.12
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorobenzamide?
The IUPAC name of 3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorobenzamide (CID 57475853) is 3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorobenzamide.
What is the SMILES notation for 3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorobenzamide?
The canonical SMILES for 3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorobenzamide is C[C@]1(c2cc(C(N)=O)ccc2F)N=C(N)OCC1(F)F.
What is the InChIKey of 3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorobenzamide?
The InChIKey is YRPGSIFGNLRRAI-LLVKDONJSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c1-11(12(14,15)5-20-10(17)18-11)7-4-6(9(16)19)2-3-8(7)13/h2-4H,5H2,1H3,(H2,16,19)(H2,17,18)/t11-/m1/s1.
What are the key properties of 3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorobenzamide?
3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorobenzamide has a molecular weight of 287.24 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorobenzamide is sourced from PubChem (CID 57475853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).