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

C15H16F4N2O2 — CID 58155294

IUPAC1-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-4,4,4-trifluorobutan-2-one
SMILESCC1(c2cc(CC(=O)CC(F)(F)F)ccc2F)COCC(N)=N1
InChIInChI=1S/C15H16F4N2O2/c1-14(8-23-7-13(20)21-14)11-5-9(2-3-12(11)16)4-10(22)6-15(17,18)19/h2-3,5H,4,6-8H2,1H3,(H2,20,21)
InChIKeyVKFALGXOBQLRSJ-UHFFFAOYSA-N
MW332.30 g/mol
LogP2.49
Rot. Bonds4

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

1-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-4,4,4-trifluorobutan-2-one (PubChem CID 58155294) has the molecular formula C15H16F4N2O2 and a molecular weight of 332.30 g/mol. Its IUPAC name is 1-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-4,4,4-trifluorobutan-2-one.

Molecular Properties

Compound Name1-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-4,4,4-trifluorobutan-2-one
PubChem CID58155294
Molecular FormulaC15H16F4N2O2
Molecular Weight332.30 g/mol
Exact Mass332.11
IUPAC Name1-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-4,4,4-trifluorobutan-2-one
SMILESCC1(c2cc(CC(=O)CC(F)(F)F)ccc2F)COCC(N)=N1
InChIInChI=1S/C15H16F4N2O2/c1-14(8-23-7-13(20)21-14)11-5-9(2-3-12(11)16)4-10(22)6-15(17,18)19/h2-3,5H,4,6-8H2,1H3,(H2,20,21)
InChIKeyVKFALGXOBQLRSJ-UHFFFAOYSA-N
XLogP2.49
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(3,3-difluorocyclobutyl)ethanone
CID 58155251
1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-4,4,4-trifluoro-3-(oxolan-2-ylmethyl)butan-2-one
CID 58155319
2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)ethanone
CID 58155324
2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]ethanone
CID 58155279
(5R)-5-[2-fluoro-5-(4-methylsulfanylbutyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 159326418
2-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone
CID 58563102
1-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3-methoxybutan-2-one
CID 58563133
2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(3-fluoro-2-pyridinyl)ethanone
CID 58563096
2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanone;formic acid
CID 159456669
2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 58562974
2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone
CID 58563093
2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(3,5-difluoro-2-pyridinyl)ethanone;formic acid
CID 158794109

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]-4,4,4-trifluorobutan-2-one?
The IUPAC name of 1-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-4,4,4-trifluorobutan-2-one (CID 58155294) is 1-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-4,4,4-trifluorobutan-2-one.
What is the SMILES notation for 1-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-4,4,4-trifluorobutan-2-one?
The canonical SMILES for 1-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-4,4,4-trifluorobutan-2-one is CC1(c2cc(CC(=O)CC(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]-4,4,4-trifluorobutan-2-one?
The InChIKey is VKFALGXOBQLRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4N2O2/c1-14(8-23-7-13(20)21-14)11-5-9(2-3-12(11)16)4-10(22)6-15(17,18)19/h2-3,5H,4,6-8H2,1H3,(H2,20,21).
What are the key properties of 1-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-4,4,4-trifluorobutan-2-one?
1-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-4,4,4-trifluorobutan-2-one has a molecular weight of 332.30 g/mol, XLogP of 2.49, 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]-4,4,4-trifluorobutan-2-one is sourced from PubChem (CID 58155294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).