(3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine

C13H13F4N3O3 — CID 66665319

IUPAC(3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine
SMILESC[C@@]1(c2cc([N+](=O)[O-])ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIInChI=1S/C13H13F4N3O3/c1-11(8-5-7(20(21)22)3-4-9(8)14)6-23-12(2,10(18)19-11)13(15,16)17/h3-5H,6H2,1-2H3,(H2,18,19)/t11-,12+/m0/s1
InChIKeyJAFRIYBHPFEIBN-NWDGAFQWSA-N
MW335.26 g/mol
LogP2.66
Rot. Bonds2

About (3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine

(3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine (PubChem CID 66665319) has the molecular formula C13H13F4N3O3 and a molecular weight of 335.26 g/mol. Its IUPAC name is (3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine.

Molecular Properties

Compound Name(3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine
PubChem CID66665319
Molecular FormulaC13H13F4N3O3
Molecular Weight335.26 g/mol
Exact Mass335.09
IUPAC Name(3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine
SMILESC[C@@]1(c2cc([N+](=O)[O-])ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIInChI=1S/C13H13F4N3O3/c1-11(8-5-7(20(21)22)3-4-9(8)14)6-23-12(2,10(18)19-11)13(15,16)17/h3-5H,6H2,1-2H3,(H2,18,19)/t11-,12+/m0/s1
InChIKeyJAFRIYBHPFEIBN-NWDGAFQWSA-N
XLogP2.66
TPSA90.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.26
LogP ≤ 52.66
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,6R)-5-(5-amino-2-fluorophenyl)-6-fluoro-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 122196030
(5R,6R)-5-(5-amino-2-fluorophenyl)-5-methyl-6-(trifluoromethyl)-5,6-dihydro-2H-1,4-oxazin-3-amine
CID 122196031
(4R,5R,6R)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine
CID 118441050
5-(3-Aminophenyl)-6-fluoro-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 57495977
(RS)-5-(5-amino-2-fluoro-phenyl)-5-methyl-5,6-dihydro-2H-[1,4]oxazin-3-ylamine
CID 58155285
(R)-5-(5-amino-2-fluorophenyl)-5-methyl-5,6-dihydro-2H-1,4-oxazin-3-amine
CID 58155291
(4R)-4-(2,3-difluoro-5-nitrophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine
CID 58304184
(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-amine
CID 58304190
(4aS,7aS)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine
CID 58304279
(5R,6R)-6-fluoro-5-(2-fluoro-5-nitro-phenyl)-5-methyl-2,5,6,7-tetrahydro-1,4-oxazepin-3-ylamine
CID 58562961
(5S)-5-(2-fluoro-5-nitrophenyl)-2,2,5-trimethyl-6,7-dihydro-1,4-oxazepin-3-amine
CID 58563011
(5S)-5-ethyl-5-(2-fluoro-5-nitrophenyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine
CID 58563090

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?
The IUPAC name of (3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine (CID 66665319) is (3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine.
What is the SMILES notation for (3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?
The canonical SMILES for (3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine is C[C@@]1(c2cc([N+](=O)[O-])ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1.
What is the InChIKey of (3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?
The InChIKey is JAFRIYBHPFEIBN-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H13F4N3O3/c1-11(8-5-7(20(21)22)3-4-9(8)14)6-23-12(2,10(18)19-11)13(15,16)17/h3-5H,6H2,1-2H3,(H2,18,19)/t11-,12+/m0/s1.
What are the key properties of (3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?
(3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine has a molecular weight of 335.26 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine is sourced from PubChem (CID 66665319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).