N-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline

C14H13F3N4O4 — CID 162653825

IUPACN-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESO=[N+]([O-])c1cn2c(n1)OC(CNc1ccc(OC(F)(F)F)cc1)CC2
InChIInChI=1S/C14H13F3N4O4/c15-14(16,17)25-10-3-1-9(2-4-10)18-7-11-5-6-20-8-12(21(22)23)19-13(20)24-11/h1-4,8,11,18H,5-7H2
InChIKeyZEOPLYILSJLYMM-UHFFFAOYSA-N
MW358.28 g/mol
LogP2.95
Rot. Bonds5

About N-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline

N-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline (PubChem CID 162653825) has the molecular formula C14H13F3N4O4 and a molecular weight of 358.28 g/mol. Its IUPAC name is N-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline
PubChem CID162653825
Molecular FormulaC14H13F3N4O4
Molecular Weight358.28 g/mol
Exact Mass358.09
IUPAC NameN-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESO=[N+]([O-])c1cn2c(n1)OC(CNc1ccc(OC(F)(F)F)cc1)CC2
InChIInChI=1S/C14H13F3N4O4/c15-14(16,17)25-10-3-1-9(2-4-10)18-7-11-5-6-20-8-12(21(22)23)19-13(20)24-11/h1-4,8,11,18H,5-7H2
InChIKeyZEOPLYILSJLYMM-UHFFFAOYSA-N
XLogP2.95
TPSA91.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 52.95
H-Bond Donors ≤ 51
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-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of N-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline (CID 162653825) is N-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline is O=[N+]([O-])c1cn2c(n1)OC(CNc1ccc(OC(F)(F)F)cc1)CC2.
What is the InChIKey of N-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline?
The InChIKey is ZEOPLYILSJLYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O4/c15-14(16,17)25-10-3-1-9(2-4-10)18-7-11-5-6-20-8-12(21(22)23)19-13(20)24-11/h1-4,8,11,18H,5-7H2.
What are the key properties of N-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline?
N-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline has a molecular weight of 358.28 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 162653825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).