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

C11H9F4N3O3 — CID 58304184

IUPAC(4R)-4-(2,3-difluoro-5-nitrophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine
SMILESC[C@]1(c2cc([N+](=O)[O-])cc(F)c2F)N=C(N)OCC1(F)F
InChIInChI=1S/C11H9F4N3O3/c1-10(11(14,15)4-21-9(16)17-10)6-2-5(18(19)20)3-7(12)8(6)13/h2-3H,4H2,1H3,(H2,16,17)/t10-/m1/s1
InChIKeyXCNDKPYZNURBQO-SNVBAGLBSA-N
MW307.20 g/mol
LogP2.07
Rot. Bonds2

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

(4R)-4-(2,3-difluoro-5-nitrophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine (PubChem CID 58304184) has the molecular formula C11H9F4N3O3 and a molecular weight of 307.20 g/mol. Its IUPAC name is (4R)-4-(2,3-difluoro-5-nitrophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4R)-4-(2,3-difluoro-5-nitrophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine
PubChem CID58304184
Molecular FormulaC11H9F4N3O3
Molecular Weight307.20 g/mol
Exact Mass307.06
IUPAC Name(4R)-4-(2,3-difluoro-5-nitrophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine
SMILESC[C@]1(c2cc([N+](=O)[O-])cc(F)c2F)N=C(N)OCC1(F)F
InChIInChI=1S/C11H9F4N3O3/c1-10(11(14,15)4-21-9(16)17-10)6-2-5(18(19)20)3-7(12)8(6)13/h2-3H,4H2,1H3,(H2,16,17)/t10-/m1/s1
InChIKeyXCNDKPYZNURBQO-SNVBAGLBSA-N
XLogP2.07
TPSA90.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 52.07
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)-4-(2,3-difluoro-5-nitrophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine?
The IUPAC name of (4R)-4-(2,3-difluoro-5-nitrophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine (CID 58304184) is (4R)-4-(2,3-difluoro-5-nitrophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine.
What is the SMILES notation for (4R)-4-(2,3-difluoro-5-nitrophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine?
The canonical SMILES for (4R)-4-(2,3-difluoro-5-nitrophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine is C[C@]1(c2cc([N+](=O)[O-])cc(F)c2F)N=C(N)OCC1(F)F.
What is the InChIKey of (4R)-4-(2,3-difluoro-5-nitrophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine?
The InChIKey is XCNDKPYZNURBQO-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H9F4N3O3/c1-10(11(14,15)4-21-9(16)17-10)6-2-5(18(19)20)3-7(12)8(6)13/h2-3H,4H2,1H3,(H2,16,17)/t10-/m1/s1.
What are the key properties of (4R)-4-(2,3-difluoro-5-nitrophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine?
(4R)-4-(2,3-difluoro-5-nitrophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine has a molecular weight of 307.20 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2,3-difluoro-5-nitrophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine is sourced from PubChem (CID 58304184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).