2-methyl-6-nitro-2-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole

C14H12F3N3O5 — CID 23081136

IUPAC2-methyl-6-nitro-2-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
SMILESCC1(COc2ccc(OC(F)(F)F)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C14H12F3N3O5/c1-13(7-19-6-11(20(21)22)18-12(19)25-13)8-23-9-2-4-10(5-3-9)24-14(15,16)17/h2-6H,7-8H2,1H3
InChIKeyGPWIINYCHXCGQH-UHFFFAOYSA-N
MW359.26 g/mol
LogP2.92
Rot. Bonds5

About 2-methyl-6-nitro-2-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole

2-methyl-6-nitro-2-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole (PubChem CID 23081136) has the molecular formula C14H12F3N3O5 and a molecular weight of 359.26 g/mol. Its IUPAC name is 2-methyl-6-nitro-2-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name2-methyl-6-nitro-2-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
PubChem CID23081136
Molecular FormulaC14H12F3N3O5
Molecular Weight359.26 g/mol
Exact Mass359.07
IUPAC Name2-methyl-6-nitro-2-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
SMILESCC1(COc2ccc(OC(F)(F)F)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C14H12F3N3O5/c1-13(7-19-6-11(20(21)22)18-12(19)25-13)8-23-9-2-4-10(5-3-9)24-14(15,16)17/h2-6H,7-8H2,1H3
InChIKeyGPWIINYCHXCGQH-UHFFFAOYSA-N
XLogP2.92
TPSA88.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 52.92
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

Delamanid
CID 6480466
(2R)-2-methyl-6-nitro-2-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-imidazo[2,1-b]oxazole
CID 6483572
2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethoxy)phenoxy]-1-piperidyl]phenoxy]methyl]-3H-imidazo[2,1-b]oxazole
CID 11756905
2-Methyl-6-nitro-2-(phenoxymethyl)-2,3-dihydroimidazo[2,1-b][1,3]oxazole
CID 16728950
2-methyl-6-nitro-2-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3H-imidazo[2,1-b]oxazole
CID 49855247
6-Nitro-2-{[4-(trifluoromethoxy)phenoxy]methyl}-2,3-dihydroimidazo[2,1-b][1,3]oxazole
CID 50912906
2-[[4-(4-Fluorophenyl)phenoxy]methyl]-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole
CID 50913041
6-Nitro-2-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole
CID 50913042
2-methyl-6-nitro-2-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3H-imidazo[2,1-b]oxazole
CID 50913045
6-Nitro-2-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole
CID 50913189
2-[[4-(4-fluorophenyl)phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b]oxazole
CID 50913332
6-Nitro-2-[[4-(trifluoromethoxy)phenyl]methoxymethyl]-2,3-dihydroimidazo[2,1-b]oxazole
CID 50913480

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-nitro-2-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole?
The IUPAC name of 2-methyl-6-nitro-2-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole (CID 23081136) is 2-methyl-6-nitro-2-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole.
What is the SMILES notation for 2-methyl-6-nitro-2-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole?
The canonical SMILES for 2-methyl-6-nitro-2-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole is CC1(COc2ccc(OC(F)(F)F)cc2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of 2-methyl-6-nitro-2-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole?
The InChIKey is GPWIINYCHXCGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O5/c1-13(7-19-6-11(20(21)22)18-12(19)25-13)8-23-9-2-4-10(5-3-9)24-14(15,16)17/h2-6H,7-8H2,1H3.
What are the key properties of 2-methyl-6-nitro-2-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole?
2-methyl-6-nitro-2-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole has a molecular weight of 359.26 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitro-2-[[4-(trifluoromethoxy)phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 23081136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).