(4S,5S)-4-(5-amino-2-fluorophenyl)-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

C11H12F3N3O — CID 86672009

IUPAC(4S,5S)-4-(5-amino-2-fluorophenyl)-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESNC1=N[C@](CF)(c2cc(N)ccc2F)[C@H](F)CO1
InChIInChI=1S/C11H12F3N3O/c12-5-11(9(14)4-18-10(16)17-11)7-3-6(15)1-2-8(7)13/h1-3,9H,4-5,15H2,(H2,16,17)/t9-,11-/m1/s1
InChIKeyQXLLGBZZZGTOKI-MWLCHTKSSA-N
MW259.23 g/mol
LogP1.26
Rot. Bonds2

About (4S,5S)-4-(5-amino-2-fluorophenyl)-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

(4S,5S)-4-(5-amino-2-fluorophenyl)-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 86672009) has the molecular formula C11H12F3N3O and a molecular weight of 259.23 g/mol. Its IUPAC name is (4S,5S)-4-(5-amino-2-fluorophenyl)-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4S,5S)-4-(5-amino-2-fluorophenyl)-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID86672009
Molecular FormulaC11H12F3N3O
Molecular Weight259.23 g/mol
Exact Mass259.09
IUPAC Name(4S,5S)-4-(5-amino-2-fluorophenyl)-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESNC1=N[C@](CF)(c2cc(N)ccc2F)[C@H](F)CO1
InChIInChI=1S/C11H12F3N3O/c12-5-11(9(14)4-18-10(16)17-11)7-3-6(15)1-2-8(7)13/h1-3,9H,4-5,15H2,(H2,16,17)/t9-,11-/m1/s1
InChIKeyQXLLGBZZZGTOKI-MWLCHTKSSA-N
XLogP1.26
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 51.26
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 (4S,5S)-4-(5-amino-2-fluorophenyl)-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4S,5S)-4-(5-amino-2-fluorophenyl)-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 86672009) is (4S,5S)-4-(5-amino-2-fluorophenyl)-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (4S,5S)-4-(5-amino-2-fluorophenyl)-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4S,5S)-4-(5-amino-2-fluorophenyl)-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is NC1=N[C@](CF)(c2cc(N)ccc2F)[C@H](F)CO1.
What is the InChIKey of (4S,5S)-4-(5-amino-2-fluorophenyl)-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is QXLLGBZZZGTOKI-MWLCHTKSSA-N. The full InChI is InChI=1S/C11H12F3N3O/c12-5-11(9(14)4-18-10(16)17-11)7-3-6(15)1-2-8(7)13/h1-3,9H,4-5,15H2,(H2,16,17)/t9-,11-/m1/s1.
What are the key properties of (4S,5S)-4-(5-amino-2-fluorophenyl)-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
(4S,5S)-4-(5-amino-2-fluorophenyl)-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 259.23 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(5-amino-2-fluorophenyl)-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 86672009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).