N-methyl-N-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline

C15H15F3N4O4 — CID 127032184

IUPACN-methyl-N-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESCN(CC1(C)Cn2cc([N+](=O)[O-])nc2O1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H15F3N4O4/c1-14(9-21-7-12(22(23)24)19-13(21)26-14)8-20(2)10-3-5-11(6-4-10)25-15(16,17)18/h3-7H,8-9H2,1-2H3
InChIKeyWSMLQXZGLZBKNB-UHFFFAOYSA-N
MW372.30 g/mol
LogP2.98
Rot. Bonds5

About N-methyl-N-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline

N-methyl-N-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline (PubChem CID 127032184) has the molecular formula C15H15F3N4O4 and a molecular weight of 372.30 g/mol. Its IUPAC name is N-methyl-N-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-methyl-N-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
PubChem CID127032184
Molecular FormulaC15H15F3N4O4
Molecular Weight372.30 g/mol
Exact Mass372.10
IUPAC NameN-methyl-N-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESCN(CC1(C)Cn2cc([N+](=O)[O-])nc2O1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H15F3N4O4/c1-14(9-21-7-12(22(23)24)19-13(21)26-14)8-20(2)10-3-5-11(6-4-10)25-15(16,17)18/h3-7H,8-9H2,1-2H3
InChIKeyWSMLQXZGLZBKNB-UHFFFAOYSA-N
XLogP2.98
TPSA82.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of N-methyl-N-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline (CID 127032184) is N-methyl-N-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-methyl-N-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-methyl-N-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline is CN(CC1(C)Cn2cc([N+](=O)[O-])nc2O1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-methyl-N-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline?
The InChIKey is WSMLQXZGLZBKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O4/c1-14(9-21-7-12(22(23)24)19-13(21)26-14)8-20(2)10-3-5-11(6-4-10)25-15(16,17)18/h3-7H,8-9H2,1-2H3.
What are the key properties of N-methyl-N-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline?
N-methyl-N-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline has a molecular weight of 372.30 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 127032184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).