2-morpholin-4-yl-6-(3-nitrophenyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine

C15H12F6N4O4 — CID 1267584

IUPAC2-morpholin-4-yl-6-(3-nitrophenyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine
SMILESO=[N+]([O-])c1cccc(C2=NC(C(F)(F)F)(C(F)(F)F)N=C(N3CCOCC3)O2)c1
InChIInChI=1S/C15H12F6N4O4/c16-14(17,18)13(15(19,20)21)22-11(9-2-1-3-10(8-9)25(26)27)29-12(23-13)24-4-6-28-7-5-24/h1-3,8H,4-7H2
InChIKeyNGOKCUKVRROIHH-UHFFFAOYSA-N
MW426.27 g/mol
LogP2.88
Rot. Bonds2

About 2-morpholin-4-yl-6-(3-nitrophenyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine

2-morpholin-4-yl-6-(3-nitrophenyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine (PubChem CID 1267584) has the molecular formula C15H12F6N4O4 and a molecular weight of 426.27 g/mol. Its IUPAC name is 2-morpholin-4-yl-6-(3-nitrophenyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine.

Molecular Properties

Compound Name2-morpholin-4-yl-6-(3-nitrophenyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine
PubChem CID1267584
Molecular FormulaC15H12F6N4O4
Molecular Weight426.27 g/mol
Exact Mass426.08
IUPAC Name2-morpholin-4-yl-6-(3-nitrophenyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine
SMILESO=[N+]([O-])c1cccc(C2=NC(C(F)(F)F)(C(F)(F)F)N=C(N3CCOCC3)O2)c1
InChIInChI=1S/C15H12F6N4O4/c16-14(17,18)13(15(19,20)21)22-11(9-2-1-3-10(8-9)25(26)27)29-12(23-13)24-4-6-28-7-5-24/h1-3,8H,4-7H2
InChIKeyNGOKCUKVRROIHH-UHFFFAOYSA-N
XLogP2.88
TPSA89.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-(furan-2-yl)-6-morpholin-4-yl-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine
CID 1275903
4-[4-(3-nitrophenyl)pyrimidin-2-yl]morpholine
CID 66493906
4-[7-(3-nitrophenyl)quinoxalin-2-yl]morpholine
CID 51042260
3-morpholin-4-ylaniline;4-(3-nitrophenyl)morpholine
CID 159730458
4,6-dimorpholin-4-yl-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazin-2-amine
CID 6244076
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
4-(3-fluoro-2-nitrophenyl)morpholine
CID 53255500
bis(2-morpholin-4-yl-4-nitrophenyl)methanone
CID 15355385
morpholin-4-yl-(3-nitrophenyl)methanethione
CID 619828
N-morpholin-4-yl-3-nitrobenzamide
CID 871425
1-(4-morpholin-4-ylphenyl)-3-(3-nitrophenyl)propan-1-one
CID 53415708
ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-6-(3-nitrophenyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine?
The IUPAC name of 2-morpholin-4-yl-6-(3-nitrophenyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine (CID 1267584) is 2-morpholin-4-yl-6-(3-nitrophenyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine.
What is the SMILES notation for 2-morpholin-4-yl-6-(3-nitrophenyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine?
The canonical SMILES for 2-morpholin-4-yl-6-(3-nitrophenyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine is O=[N+]([O-])c1cccc(C2=NC(C(F)(F)F)(C(F)(F)F)N=C(N3CCOCC3)O2)c1.
What is the InChIKey of 2-morpholin-4-yl-6-(3-nitrophenyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine?
The InChIKey is NGOKCUKVRROIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6N4O4/c16-14(17,18)13(15(19,20)21)22-11(9-2-1-3-10(8-9)25(26)27)29-12(23-13)24-4-6-28-7-5-24/h1-3,8H,4-7H2.
What are the key properties of 2-morpholin-4-yl-6-(3-nitrophenyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine?
2-morpholin-4-yl-6-(3-nitrophenyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine has a molecular weight of 426.27 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-6-(3-nitrophenyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine is sourced from PubChem (CID 1267584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).