(4R,5R,6R)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine

C13H14F3N3O3 — CID 118441050

IUPAC(4R,5R,6R)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine
SMILESC[C@@H](F)[C@H]1OC(N)=N[C@](C)(c2cc([N+](=O)[O-])ccc2F)[C@H]1F
InChIInChI=1S/C13H14F3N3O3/c1-6(14)10-11(16)13(2,18-12(17)22-10)8-5-7(19(20)21)3-4-9(8)15/h3-6,10-11H,1-2H3,(H2,17,18)/t6-,10-,11+,13-/m1/s1
InChIKeyNZCYMHACCURZLS-GOGQMOAUSA-N
MW317.27 g/mol
LogP2.36
Rot. Bonds3

About (4R,5R,6R)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine

(4R,5R,6R)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 118441050) has the molecular formula C13H14F3N3O3 and a molecular weight of 317.27 g/mol. Its IUPAC name is (4R,5R,6R)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4R,5R,6R)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID118441050
Molecular FormulaC13H14F3N3O3
Molecular Weight317.27 g/mol
Exact Mass317.10
IUPAC Name(4R,5R,6R)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine
SMILESC[C@@H](F)[C@H]1OC(N)=N[C@](C)(c2cc([N+](=O)[O-])ccc2F)[C@H]1F
InChIInChI=1S/C13H14F3N3O3/c1-6(14)10-11(16)13(2,18-12(17)22-10)8-5-7(19(20)21)3-4-9(8)15/h3-6,10-11H,1-2H3,(H2,17,18)/t6-,10-,11+,13-/m1/s1
InChIKeyNZCYMHACCURZLS-GOGQMOAUSA-N
XLogP2.36
TPSA90.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 52.36
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,5R,6R)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4R,5R,6R)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine (CID 118441050) is (4R,5R,6R)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (4R,5R,6R)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4R,5R,6R)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine is C[C@@H](F)[C@H]1OC(N)=N[C@](C)(c2cc([N+](=O)[O-])ccc2F)[C@H]1F.
What is the InChIKey of (4R,5R,6R)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is NZCYMHACCURZLS-GOGQMOAUSA-N. The full InChI is InChI=1S/C13H14F3N3O3/c1-6(14)10-11(16)13(2,18-12(17)22-10)8-5-7(19(20)21)3-4-9(8)15/h3-6,10-11H,1-2H3,(H2,17,18)/t6-,10-,11+,13-/m1/s1.
What are the key properties of (4R,5R,6R)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine?
(4R,5R,6R)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 317.27 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 118441050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).