(5R,6R)-5-(5-amino-2-fluorophenyl)-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine

C12H13F4N3O — CID 122196031

IUPAC(5R,6R)-5-(5-amino-2-fluorophenyl)-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine
SMILESC[C@]1(c2cc(N)ccc2F)N=C(N)CO[C@H]1C(F)(F)F
InChIInChI=1S/C12H13F4N3O/c1-11(7-4-6(17)2-3-8(7)13)10(12(14,15)16)20-5-9(18)19-11/h2-4,10H,5,17H2,1H3,(H2,18,19)/t10-,11-/m1/s1
InChIKeyHJEZMGLZZLYQQZ-GHMZBOCLSA-N
MW291.25 g/mol
LogP1.94
Rot. Bonds1

About (5R,6R)-5-(5-amino-2-fluorophenyl)-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine

(5R,6R)-5-(5-amino-2-fluorophenyl)-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine (PubChem CID 122196031) has the molecular formula C12H13F4N3O and a molecular weight of 291.25 g/mol. Its IUPAC name is (5R,6R)-5-(5-amino-2-fluorophenyl)-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine.

Molecular Properties

Compound Name(5R,6R)-5-(5-amino-2-fluorophenyl)-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine
PubChem CID122196031
Molecular FormulaC12H13F4N3O
Molecular Weight291.25 g/mol
Exact Mass291.10
IUPAC Name(5R,6R)-5-(5-amino-2-fluorophenyl)-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine
SMILESC[C@]1(c2cc(N)ccc2F)N=C(N)CO[C@H]1C(F)(F)F
InChIInChI=1S/C12H13F4N3O/c1-11(7-4-6(17)2-3-8(7)13)10(12(14,15)16)20-5-9(18)19-11/h2-4,10H,5,17H2,1H3,(H2,18,19)/t10-,11-/m1/s1
InChIKeyHJEZMGLZZLYQQZ-GHMZBOCLSA-N
XLogP1.94
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 51.94
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 (5R,6R)-5-(5-amino-2-fluorophenyl)-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine?
The IUPAC name of (5R,6R)-5-(5-amino-2-fluorophenyl)-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine (CID 122196031) is (5R,6R)-5-(5-amino-2-fluorophenyl)-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine.
What is the SMILES notation for (5R,6R)-5-(5-amino-2-fluorophenyl)-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine?
The canonical SMILES for (5R,6R)-5-(5-amino-2-fluorophenyl)-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine is C[C@]1(c2cc(N)ccc2F)N=C(N)CO[C@H]1C(F)(F)F.
What is the InChIKey of (5R,6R)-5-(5-amino-2-fluorophenyl)-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine?
The InChIKey is HJEZMGLZZLYQQZ-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H13F4N3O/c1-11(7-4-6(17)2-3-8(7)13)10(12(14,15)16)20-5-9(18)19-11/h2-4,10H,5,17H2,1H3,(H2,18,19)/t10-,11-/m1/s1.
What are the key properties of (5R,6R)-5-(5-amino-2-fluorophenyl)-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine?
(5R,6R)-5-(5-amino-2-fluorophenyl)-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine has a molecular weight of 291.25 g/mol, XLogP of 1.94, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-(5-amino-2-fluorophenyl)-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine is sourced from PubChem (CID 122196031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).