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C14H12F3N3O5CAS 187235-37-6359.26 g/mol

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Alkyl halideEtherNitro

Properties

Molecular formula
C14H12F3N3O5
Molar mass
359.26 g/mol
Exact mass
359.0729 Da
Melting point
149–150 °C
logP
2.67Crippen estimate
Polar surface area
88.7 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
5
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
187235-37-6
SMILES
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2
InChIKey
ZLHZLMOSPGACSZ-NSHDSACASA-N
InChI
InChI=1S/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2/t11-/m0/s1
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.73 (s, 1H), 7.20 (d, J = 7.7 Hz, 2H), 6.81 (d, J = 7.7 Hz, 2H), 4.54 (s, 2H), 4.47 (d, J = 7.0 Hz, 2H), 4.00 (m, J = 7.0 Hz, 1H), 3.95 (m, J = 7.0 Hz, 2H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 170.1, 158.9 (q, J(C,F) = 3.8 Hz), 149.9, 133.1, 127.9, 123.0 (q, J(C,F) = 272.0 Hz), 115.8, 114.1, 74.6, 69.9, 67.0, 48.8.
[M + H]+
[M + H]+ Calcd for C14H13F3N3O5 360.0802
[M + Na]+
[M + Na]+ Calcd for C14H12F3N3NaO5 382.0621
[M − H]−
[M − H]− Calcd for C14H11F3N3O5 358.0656
Elemental analysis
Anal. Calcd for C14H12F3N3O5: C, 46.81; H, 3.37; N, 11.70.

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Names and synonyms

8 names
  • Pa 824
  • 5H-Imidazo[2,1-b][1,3]oxazine, 6,7-dihydro-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-, (6S)-
  • 5H-Imidazo[2,1-b][1,3]oxazine, 6,7-dihydro-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-, (S)-
  • (6S)-6,7-Dihydro-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-5H-imidazo[2,1-b][1,3]oxazine
  • (S)-PA 824
  • (S)-6-[[4-(Trifluoromethoxy)benzyl]oxy]-6,7-dihydro-2-nitro-5H-imidazo[2,1-b][1,3]oxazine
  • (S)-2-Nitro-6-((4-(trifluoromethoxy)benzyl)oxy)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
  • (6S)-2-Nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

Work with Pretomanid

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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