5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-amine

C11H10F3N3O3 — CID 66665494

IUPAC5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-amine
SMILESNC1=NC(c2cc([N+](=O)[O-])ccc2F)(C(F)F)COC1
InChIInChI=1S/C11H10F3N3O3/c12-8-2-1-6(17(18)19)3-7(8)11(10(13)14)5-20-4-9(15)16-11/h1-3,10H,4-5H2,(H2,15,16)
InChIKeyPJJGMJLHZQNKQS-UHFFFAOYSA-N
MW289.21 g/mol
LogP1.58
Rot. Bonds3

About 5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-amine

5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-amine (PubChem CID 66665494) has the molecular formula C11H10F3N3O3 and a molecular weight of 289.21 g/mol. Its IUPAC name is 5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-amine.

Molecular Properties

Compound Name5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-amine
PubChem CID66665494
Molecular FormulaC11H10F3N3O3
Molecular Weight289.21 g/mol
Exact Mass289.07
IUPAC Name5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-amine
SMILESNC1=NC(c2cc([N+](=O)[O-])ccc2F)(C(F)F)COC1
InChIInChI=1S/C11H10F3N3O3/c12-8-2-1-6(17(18)19)3-7(8)11(10(13)14)5-20-4-9(15)16-11/h1-3,10H,4-5H2,(H2,15,16)
InChIKeyPJJGMJLHZQNKQS-UHFFFAOYSA-N
XLogP1.58
TPSA90.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-(difluoromethyl)-5-[2-fluoro-5-[(3-methoxy-5-nitro-2-pyridinyl)amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine
CID 71550224
3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide;hydrochloride
CID 67979246
5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine
CID 67979131
2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(5-chloropyrazin-2-yl)ethanone
CID 58118845
N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyrazine-2-carboxamide
CID 87096366
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide
CID 50914687
5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine;3-chloro-5-(trifluoromethyl)pyridine
CID 171927170
[3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]azanide
CID 154495850
3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorobenzamide
CID 67979202
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 66666032
4-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]cyclohexa-2,4-dien-1-one
CID 58118816
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide;hydrochloride
CID 140586555

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-amine?
The IUPAC name of 5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-amine (CID 66665494) is 5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-amine.
What is the SMILES notation for 5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-amine?
The canonical SMILES for 5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-amine is NC1=NC(c2cc([N+](=O)[O-])ccc2F)(C(F)F)COC1.
What is the InChIKey of 5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-amine?
The InChIKey is PJJGMJLHZQNKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O3/c12-8-2-1-6(17(18)19)3-7(8)11(10(13)14)5-20-4-9(15)16-11/h1-3,10H,4-5H2,(H2,15,16).
What are the key properties of 5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-amine?
5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-amine has a molecular weight of 289.21 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-amine is sourced from PubChem (CID 66665494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).