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

C16H17F3N4O4 — CID 162666658

IUPACN-methyl-N-[(7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESCN(CC1(C)CCn2cc([N+](=O)[O-])nc2O1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H17F3N4O4/c1-15(7-8-22-9-13(23(24)25)20-14(22)27-15)10-21(2)11-3-5-12(6-4-11)26-16(17,18)19/h3-6,9H,7-8,10H2,1-2H3
InChIKeyLDFDHKPOQWHDJM-UHFFFAOYSA-N
MW386.33 g/mol
LogP3.37
Rot. Bonds5

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

N-methyl-N-[(7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline (PubChem CID 162666658) has the molecular formula C16H17F3N4O4 and a molecular weight of 386.33 g/mol. Its IUPAC name is N-methyl-N-[(7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-methyl-N-[(7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline
PubChem CID162666658
Molecular FormulaC16H17F3N4O4
Molecular Weight386.33 g/mol
Exact Mass386.12
IUPAC NameN-methyl-N-[(7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESCN(CC1(C)CCn2cc([N+](=O)[O-])nc2O1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H17F3N4O4/c1-15(7-8-22-9-13(23(24)25)20-14(22)27-15)10-21(2)11-3-5-12(6-4-11)26-16(17,18)19/h3-6,9H,7-8,10H2,1-2H3
InChIKeyLDFDHKPOQWHDJM-UHFFFAOYSA-N
XLogP3.37
TPSA82.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 53.37
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-[(7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of N-methyl-N-[(7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline (CID 162666658) is N-methyl-N-[(7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-methyl-N-[(7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-methyl-N-[(7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline is CN(CC1(C)CCn2cc([N+](=O)[O-])nc2O1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-methyl-N-[(7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline?
The InChIKey is LDFDHKPOQWHDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O4/c1-15(7-8-22-9-13(23(24)25)20-14(22)27-15)10-21(2)11-3-5-12(6-4-11)26-16(17,18)19/h3-6,9H,7-8,10H2,1-2H3.
What are the key properties of N-methyl-N-[(7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline?
N-methyl-N-[(7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline has a molecular weight of 386.33 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(7-methyl-2-nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazin-7-yl)methyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 162666658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).