(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-amine

C11H10F3N3O3 — CID 58304190

IUPAC(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-amine
SMILESC[C@]1(c2cc([N+](=O)[O-])ccc2F)N=C(N)OCC1(F)F
InChIInChI=1S/C11H10F3N3O3/c1-10(11(13,14)5-20-9(15)16-10)7-4-6(17(18)19)2-3-8(7)12/h2-4H,5H2,1H3,(H2,15,16)/t10-/m1/s1
InChIKeyLKKYTRSZBOEHAT-SNVBAGLBSA-N
MW289.21 g/mol
LogP1.93
Rot. Bonds2

About (4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-amine

(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-amine (PubChem CID 58304190) has the molecular formula C11H10F3N3O3 and a molecular weight of 289.21 g/mol. Its IUPAC name is (4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-amine
PubChem CID58304190
Molecular FormulaC11H10F3N3O3
Molecular Weight289.21 g/mol
Exact Mass289.07
IUPAC Name(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-amine
SMILESC[C@]1(c2cc([N+](=O)[O-])ccc2F)N=C(N)OCC1(F)F
InChIInChI=1S/C11H10F3N3O3/c1-10(11(13,14)5-20-9(15)16-10)7-4-6(17(18)19)2-3-8(7)12/h2-4H,5H2,1H3,(H2,15,16)/t10-/m1/s1
InChIKeyLKKYTRSZBOEHAT-SNVBAGLBSA-N
XLogP1.93
TPSA90.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-amine?
The IUPAC name of (4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-amine (CID 58304190) is (4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-amine.
What is the SMILES notation for (4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-amine?
The canonical SMILES for (4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-amine is C[C@]1(c2cc([N+](=O)[O-])ccc2F)N=C(N)OCC1(F)F.
What is the InChIKey of (4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-amine?
The InChIKey is LKKYTRSZBOEHAT-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H10F3N3O3/c1-10(11(13,14)5-20-9(15)16-10)7-4-6(17(18)19)2-3-8(7)12/h2-4H,5H2,1H3,(H2,15,16)/t10-/m1/s1.
What are the key properties of (4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-amine?
(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-amine has a molecular weight of 289.21 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-amine is sourced from PubChem (CID 58304190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).