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

C11H10F3N3O3 — CID 71009219

IUPAC(4R)-5,5-difluoro-4-(4-fluoro-3-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-amine
SMILESC[C@]1(c2ccc(F)c([N+](=O)[O-])c2)N=C(N)OCC1(F)F
InChIInChI=1S/C11H10F3N3O3/c1-10(11(13,14)5-20-9(15)16-10)6-2-3-7(12)8(4-6)17(18)19/h2-4H,5H2,1H3,(H2,15,16)/t10-/m1/s1
InChIKeyQFWXMLPSXCKJMH-SNVBAGLBSA-N
MW289.21 g/mol
LogP1.93
Rot. Bonds2

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

(4R)-5,5-difluoro-4-(4-fluoro-3-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-amine (PubChem CID 71009219) has the molecular formula C11H10F3N3O3 and a molecular weight of 289.21 g/mol. Its IUPAC name is (4R)-5,5-difluoro-4-(4-fluoro-3-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4R)-5,5-difluoro-4-(4-fluoro-3-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-amine
PubChem CID71009219
Molecular FormulaC11H10F3N3O3
Molecular Weight289.21 g/mol
Exact Mass289.07
IUPAC Name(4R)-5,5-difluoro-4-(4-fluoro-3-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-amine
SMILESC[C@]1(c2ccc(F)c([N+](=O)[O-])c2)N=C(N)OCC1(F)F
InChIInChI=1S/C11H10F3N3O3/c1-10(11(13,14)5-20-9(15)16-10)6-2-3-7(12)8(4-6)17(18)19/h2-4H,5H2,1H3,(H2,15,16)/t10-/m1/s1
InChIKeyQFWXMLPSXCKJMH-SNVBAGLBSA-N
XLogP1.93
TPSA90.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 51.93
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

(2R,5R)-5-(2-Fluoro-5-nitrophenyl)-2,5-dimethyl-2-(trifluoromethyl)-5,6-dihydro-2H-1,4-oxazin-3-amine
CID 66665319
(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
tert-butyl N-[(4R,5R,6R)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 126693460
(3R)-3-amino-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)butan-1-ol
CID 57475868
(3R)-3-amino-3-(2,3-difluoro-5-nitrophenyl)-2,2-difluorobutan-1-ol
CID 57475869
(S)-3-amino-3-(2-fluoro-5-nitrophenyl)pentan-1-ol
CID 58189433
(4R)-4-(2,3-difluoro-5-nitrophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine
CID 58304184
(R)-4-(3-amino-phenyl)-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-2-ylamine
CID 58304186
(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-amine
CID 58304190
tert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-yl]carbamate
CID 58304204
(R)-4-(5-amino-2-fluoro-phenyl)-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-2-ylamine
CID 58304207
tert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58304218

Frequently Asked Questions

What is the IUPAC name of (4R)-5,5-difluoro-4-(4-fluoro-3-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-amine?
The IUPAC name of (4R)-5,5-difluoro-4-(4-fluoro-3-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-amine (CID 71009219) is (4R)-5,5-difluoro-4-(4-fluoro-3-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-amine.
What is the SMILES notation for (4R)-5,5-difluoro-4-(4-fluoro-3-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-amine?
The canonical SMILES for (4R)-5,5-difluoro-4-(4-fluoro-3-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-amine is C[C@]1(c2ccc(F)c([N+](=O)[O-])c2)N=C(N)OCC1(F)F.
What is the InChIKey of (4R)-5,5-difluoro-4-(4-fluoro-3-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-amine?
The InChIKey is QFWXMLPSXCKJMH-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H10F3N3O3/c1-10(11(13,14)5-20-9(15)16-10)6-2-3-7(12)8(4-6)17(18)19/h2-4H,5H2,1H3,(H2,15,16)/t10-/m1/s1.
What are the key properties of (4R)-5,5-difluoro-4-(4-fluoro-3-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-amine?
(4R)-5,5-difluoro-4-(4-fluoro-3-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-amine has a molecular weight of 289.21 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,5-difluoro-4-(4-fluoro-3-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-amine is sourced from PubChem (CID 71009219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).