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

C15H14F6N2O2 — CID 58155329

IUPAC1-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-3,3,4,4,4-pentafluorobutan-2-one
SMILESCC1(c2cc(CC(=O)C(F)(F)C(F)(F)F)ccc2F)COCC(N)=N1
InChIInChI=1S/C15H14F6N2O2/c1-13(7-25-6-12(22)23-13)9-4-8(2-3-10(9)16)5-11(24)14(17,18)15(19,20)21/h2-4H,5-7H2,1H3,(H2,22,23)
InChIKeyPFGQMTXHGSSNQZ-UHFFFAOYSA-N
MW368.28 g/mol
LogP2.74
Rot. Bonds4

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

1-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-3,3,4,4,4-pentafluorobutan-2-one (PubChem CID 58155329) has the molecular formula C15H14F6N2O2 and a molecular weight of 368.28 g/mol. Its IUPAC name is 1-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-3,3,4,4,4-pentafluorobutan-2-one.

Molecular Properties

Compound Name1-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-3,3,4,4,4-pentafluorobutan-2-one
PubChem CID58155329
Molecular FormulaC15H14F6N2O2
Molecular Weight368.28 g/mol
Exact Mass368.10
IUPAC Name1-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-3,3,4,4,4-pentafluorobutan-2-one
SMILESCC1(c2cc(CC(=O)C(F)(F)C(F)(F)F)ccc2F)COCC(N)=N1
InChIInChI=1S/C15H14F6N2O2/c1-13(7-25-6-12(22)23-13)9-4-8(2-3-10(9)16)5-11(24)14(17,18)15(19,20)21/h2-4H,5-7H2,1H3,(H2,22,23)
InChIKeyPFGQMTXHGSSNQZ-UHFFFAOYSA-N
XLogP2.74
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 52.74
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-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-3,3,4,4,4-pentafluorobutan-2-one?
The IUPAC name of 1-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-3,3,4,4,4-pentafluorobutan-2-one (CID 58155329) is 1-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-3,3,4,4,4-pentafluorobutan-2-one.
What is the SMILES notation for 1-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-3,3,4,4,4-pentafluorobutan-2-one?
The canonical SMILES for 1-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-3,3,4,4,4-pentafluorobutan-2-one is CC1(c2cc(CC(=O)C(F)(F)C(F)(F)F)ccc2F)COCC(N)=N1.
What is the InChIKey of 1-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-3,3,4,4,4-pentafluorobutan-2-one?
The InChIKey is PFGQMTXHGSSNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F6N2O2/c1-13(7-25-6-12(22)23-13)9-4-8(2-3-10(9)16)5-11(24)14(17,18)15(19,20)21/h2-4H,5-7H2,1H3,(H2,22,23).
What are the key properties of 1-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-3,3,4,4,4-pentafluorobutan-2-one?
1-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-3,3,4,4,4-pentafluorobutan-2-one has a molecular weight of 368.28 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-3,3,4,4,4-pentafluorobutan-2-one is sourced from PubChem (CID 58155329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).