(4S,6S)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-methyl-6-(trifluoromethyl)-5H-1,3-oxazin-2-amine

C13H14F5N3O — CID 90308153

IUPAC(4S,6S)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-methyl-6-(trifluoromethyl)-5H-1,3-oxazin-2-amine
SMILESC[C@@]1(C(F)(F)F)C[C@@](CF)(c2cc(N)ccc2F)N=C(N)O1
InChIInChI=1S/C13H14F5N3O/c1-11(13(16,17)18)5-12(6-14,21-10(20)22-11)8-4-7(19)2-3-9(8)15/h2-4H,5-6,19H2,1H3,(H2,20,21)/t11-,12+/m0/s1
InChIKeyFKQHINHJDMEFNC-NWDGAFQWSA-N
MW323.27 g/mol
LogP2.63
Rot. Bonds2

About (4S,6S)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-methyl-6-(trifluoromethyl)-5H-1,3-oxazin-2-amine

(4S,6S)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-methyl-6-(trifluoromethyl)-5H-1,3-oxazin-2-amine (PubChem CID 90308153) has the molecular formula C13H14F5N3O and a molecular weight of 323.27 g/mol. Its IUPAC name is (4S,6S)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-methyl-6-(trifluoromethyl)-5H-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4S,6S)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-methyl-6-(trifluoromethyl)-5H-1,3-oxazin-2-amine
PubChem CID90308153
Molecular FormulaC13H14F5N3O
Molecular Weight323.27 g/mol
Exact Mass323.11
IUPAC Name(4S,6S)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-methyl-6-(trifluoromethyl)-5H-1,3-oxazin-2-amine
SMILESC[C@@]1(C(F)(F)F)C[C@@](CF)(c2cc(N)ccc2F)N=C(N)O1
InChIInChI=1S/C13H14F5N3O/c1-11(13(16,17)18)5-12(6-14,21-10(20)22-11)8-4-7(19)2-3-9(8)15/h2-4H,5-6,19H2,1H3,(H2,20,21)/t11-,12+/m0/s1
InChIKeyFKQHINHJDMEFNC-NWDGAFQWSA-N
XLogP2.63
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 52.63
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,6S)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-methyl-6-(trifluoromethyl)-5H-1,3-oxazin-2-amine?
The IUPAC name of (4S,6S)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-methyl-6-(trifluoromethyl)-5H-1,3-oxazin-2-amine (CID 90308153) is (4S,6S)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-methyl-6-(trifluoromethyl)-5H-1,3-oxazin-2-amine.
What is the SMILES notation for (4S,6S)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-methyl-6-(trifluoromethyl)-5H-1,3-oxazin-2-amine?
The canonical SMILES for (4S,6S)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-methyl-6-(trifluoromethyl)-5H-1,3-oxazin-2-amine is C[C@@]1(C(F)(F)F)C[C@@](CF)(c2cc(N)ccc2F)N=C(N)O1.
What is the InChIKey of (4S,6S)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-methyl-6-(trifluoromethyl)-5H-1,3-oxazin-2-amine?
The InChIKey is FKQHINHJDMEFNC-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H14F5N3O/c1-11(13(16,17)18)5-12(6-14,21-10(20)22-11)8-4-7(19)2-3-9(8)15/h2-4H,5-6,19H2,1H3,(H2,20,21)/t11-,12+/m0/s1.
What are the key properties of (4S,6S)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-methyl-6-(trifluoromethyl)-5H-1,3-oxazin-2-amine?
(4S,6S)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-methyl-6-(trifluoromethyl)-5H-1,3-oxazin-2-amine has a molecular weight of 323.27 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-methyl-6-(trifluoromethyl)-5H-1,3-oxazin-2-amine is sourced from PubChem (CID 90308153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).