2-[4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone

C20H17F5N2O2 — CID 159424150

IUPAC2-[4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone
SMILESNc1ccc(F)c(C2(CF)CC(C(F)(F)F)OC(CC(=O)c3ccccc3)=N2)c1
InChIInChI=1S/C20H17F5N2O2/c21-11-19(14-8-13(26)6-7-15(14)22)10-17(20(23,24)25)29-18(27-19)9-16(28)12-4-2-1-3-5-12/h1-8,17H,9-11,26H2
InChIKeyFUUHGSIFQONPDE-UHFFFAOYSA-N
MW412.36 g/mol
LogP4.60
Rot. Bonds5

About 2-[4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone

2-[4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone (PubChem CID 159424150) has the molecular formula C20H17F5N2O2 and a molecular weight of 412.36 g/mol. Its IUPAC name is 2-[4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone
PubChem CID159424150
Molecular FormulaC20H17F5N2O2
Molecular Weight412.36 g/mol
Exact Mass412.12
IUPAC Name2-[4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone
SMILESNc1ccc(F)c(C2(CF)CC(C(F)(F)F)OC(CC(=O)c3ccccc3)=N2)c1
InChIInChI=1S/C20H17F5N2O2/c21-11-19(14-8-13(26)6-7-15(14)22)10-17(20(23,24)25)29-18(27-19)9-16(28)12-4-2-1-3-5-12/h1-8,17H,9-11,26H2
InChIKeyFUUHGSIFQONPDE-UHFFFAOYSA-N
XLogP4.60
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-fluoro-5-hydroxyphenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
CID 123139846
2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158527732
2-[(4S,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone
CID 90380066
2-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone
CID 90380060
2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone
CID 152891450
bis((4S,6S)-4-(5-amino-2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine);2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;(4S,6S)-4-(2,3-difluoro-5-nitrophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;2-[(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone
CID 158869139
2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone
CID 159424151
3-[(4S,6S)-2-benzamido-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide
CID 86732249
2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]ethanone
CID 158829065
(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 86732225
(4S)-4-(fluoromethyl)-4-[2-fluoro-5-[(4-phenyl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 163584393
N-[(4S,6S)-4-(fluoromethyl)-4-(2-fluoro-3-methylphenyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
CID 86732261

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone?
The IUPAC name of 2-[4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone (CID 159424150) is 2-[4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone is Nc1ccc(F)c(C2(CF)CC(C(F)(F)F)OC(CC(=O)c3ccccc3)=N2)c1.
What is the InChIKey of 2-[4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone?
The InChIKey is FUUHGSIFQONPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N2O2/c21-11-19(14-8-13(26)6-7-15(14)22)10-17(20(23,24)25)29-18(27-19)9-16(28)12-4-2-1-3-5-12/h1-8,17H,9-11,26H2.
What are the key properties of 2-[4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone?
2-[4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone has a molecular weight of 412.36 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone is sourced from PubChem (CID 159424150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).