1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3,4,4-tetrafluorobutan-2-one

C15H15F5N2O2 — CID 58155334

IUPAC1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3,4,4-tetrafluorobutan-2-one
SMILESC[C@@]1(c2cc(CC(=O)C(F)(F)C(F)F)ccc2F)COCC(N)=N1
InChIInChI=1S/C15H15F5N2O2/c1-14(7-24-6-12(21)22-14)9-4-8(2-3-10(9)16)5-11(23)15(19,20)13(17)18/h2-4,13H,5-7H2,1H3,(H2,21,22)/t14-/m0/s1
InChIKeySWHGYZMVLNVSMY-AWEZNQCLSA-N
MW350.29 g/mol
LogP2.44
Rot. Bonds5

About 1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3,4,4-tetrafluorobutan-2-one

1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3,4,4-tetrafluorobutan-2-one (PubChem CID 58155334) has the molecular formula C15H15F5N2O2 and a molecular weight of 350.29 g/mol. Its IUPAC name is 1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3,4,4-tetrafluorobutan-2-one.

Molecular Properties

Compound Name1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3,4,4-tetrafluorobutan-2-one
PubChem CID58155334
Molecular FormulaC15H15F5N2O2
Molecular Weight350.29 g/mol
Exact Mass350.11
IUPAC Name1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3,4,4-tetrafluorobutan-2-one
SMILESC[C@@]1(c2cc(CC(=O)C(F)(F)C(F)F)ccc2F)COCC(N)=N1
InChIInChI=1S/C15H15F5N2O2/c1-14(7-24-6-12(21)22-14)9-4-8(2-3-10(9)16)5-11(23)15(19,20)13(17)18/h2-4,13H,5-7H2,1H3,(H2,21,22)/t14-/m0/s1
InChIKeySWHGYZMVLNVSMY-AWEZNQCLSA-N
XLogP2.44
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3,4,4-tetrafluorobutan-2-one?
The IUPAC name of 1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3,4,4-tetrafluorobutan-2-one (CID 58155334) is 1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3,4,4-tetrafluorobutan-2-one.
What is the SMILES notation for 1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3,4,4-tetrafluorobutan-2-one?
The canonical SMILES for 1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3,4,4-tetrafluorobutan-2-one is C[C@@]1(c2cc(CC(=O)C(F)(F)C(F)F)ccc2F)COCC(N)=N1.
What is the InChIKey of 1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3,4,4-tetrafluorobutan-2-one?
The InChIKey is SWHGYZMVLNVSMY-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H15F5N2O2/c1-14(7-24-6-12(21)22-14)9-4-8(2-3-10(9)16)5-11(23)15(19,20)13(17)18/h2-4,13H,5-7H2,1H3,(H2,21,22)/t14-/m0/s1.
What are the key properties of 1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3,4,4-tetrafluorobutan-2-one?
1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3,4,4-tetrafluorobutan-2-one has a molecular weight of 350.29 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3,4,4-tetrafluorobutan-2-one is sourced from PubChem (CID 58155334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).