(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine;hydrochloride

C13H17ClF3N3O — CID 89419071

IUPAC(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine;hydrochloride
SMILESCC1(C)OC(N)=N[C@](C)(c2cc(N)ccc2F)C1(F)F.Cl
InChIInChI=1S/C13H16F3N3O.ClH/c1-11(2)13(15,16)12(3,19-10(18)20-11)8-6-7(17)4-5-9(8)14;/h4-6H,17H2,1-3H3,(H2,18,19);1H/t12-;/m1./s1
InChIKeyIUCANHNOCIGYTL-UTONKHPSSA-N
MW323.75 g/mol
LogP2.80
Rot. Bonds1

About (4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine;hydrochloride

(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine;hydrochloride (PubChem CID 89419071) has the molecular formula C13H17ClF3N3O and a molecular weight of 323.75 g/mol. Its IUPAC name is (4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine;hydrochloride.

Molecular Properties

Compound Name(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine;hydrochloride
PubChem CID89419071
Molecular FormulaC13H17ClF3N3O
Molecular Weight323.75 g/mol
Exact Mass323.10
IUPAC Name(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine;hydrochloride
SMILESCC1(C)OC(N)=N[C@](C)(c2cc(N)ccc2F)C1(F)F.Cl
InChIInChI=1S/C13H16F3N3O.ClH/c1-11(2)13(15,16)12(3,19-10(18)20-11)8-6-7(17)4-5-9(8)14;/h4-6H,17H2,1-3H3,(H2,18,19);1H/t12-;/m1./s1
InChIKeyIUCANHNOCIGYTL-UTONKHPSSA-N
XLogP2.80
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 52.80
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 (4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine;hydrochloride?
The IUPAC name of (4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine;hydrochloride (CID 89419071) is (4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine;hydrochloride.
What is the SMILES notation for (4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine;hydrochloride?
The canonical SMILES for (4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine;hydrochloride is CC1(C)OC(N)=N[C@](C)(c2cc(N)ccc2F)C1(F)F.Cl.
What is the InChIKey of (4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine;hydrochloride?
The InChIKey is IUCANHNOCIGYTL-UTONKHPSSA-N. The full InChI is InChI=1S/C13H16F3N3O.ClH/c1-11(2)13(15,16)12(3,19-10(18)20-11)8-6-7(17)4-5-9(8)14;/h4-6H,17H2,1-3H3,(H2,18,19);1H/t12-;/m1./s1.
What are the key properties of (4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine;hydrochloride?
(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine;hydrochloride has a molecular weight of 323.75 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine;hydrochloride is sourced from PubChem (CID 89419071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).