2-nitro-N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)aniline

C11H8F3N3O3 — CID 79492292

IUPAC2-nitro-N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCc1ccon1
InChIInChI=1S/C11H8F3N3O3/c12-11(13,14)7-1-2-9(10(5-7)17(18)19)15-6-8-3-4-20-16-8/h1-5,15H,6H2
InChIKeyZGDZNXPDXSBGBM-UHFFFAOYSA-N
MW287.20 g/mol
LogP3.21
Rot. Bonds4

About 2-nitro-N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)aniline

2-nitro-N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)aniline (PubChem CID 79492292) has the molecular formula C11H8F3N3O3 and a molecular weight of 287.20 g/mol. Its IUPAC name is 2-nitro-N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-nitro-N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)aniline
PubChem CID79492292
Molecular FormulaC11H8F3N3O3
Molecular Weight287.20 g/mol
Exact Mass287.05
IUPAC Name2-nitro-N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCc1ccon1
InChIInChI=1S/C11H8F3N3O3/c12-11(13,14)7-1-2-9(10(5-7)17(18)19)15-6-8-3-4-20-16-8/h1-5,15H,6H2
InChIKeyZGDZNXPDXSBGBM-UHFFFAOYSA-N
XLogP3.21
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(1-methylpyrazol-3-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 82873869
2-nitro-N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethyl)aniline
CID 61000755
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
CID 75415547
N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 24632049
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 133326051
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
4-nitro-1-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine
CID 81170399
N-[(3-methylthiophen-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 43427089
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 107124014
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
2-nitro-N-(2,2,3,3-tetrafluoropropyl)-4-(trifluoromethyl)aniline
CID 106293843
2-nitro-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)aniline
CID 3783366

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)aniline?
The IUPAC name of 2-nitro-N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)aniline (CID 79492292) is 2-nitro-N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-nitro-N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-nitro-N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCc1ccon1.
What is the InChIKey of 2-nitro-N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)aniline?
The InChIKey is ZGDZNXPDXSBGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O3/c12-11(13,14)7-1-2-9(10(5-7)17(18)19)15-6-8-3-4-20-16-8/h1-5,15H,6H2.
What are the key properties of 2-nitro-N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)aniline?
2-nitro-N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)aniline has a molecular weight of 287.20 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 79492292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).