4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)aniline

C11H9F3N4O3 — CID 103744326

IUPAC4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCc2ncno2)cc1C(F)(F)F
InChIInChI=1S/C11H9F3N4O3/c12-11(13,14)8-5-7(1-2-9(8)18(19)20)15-4-3-10-16-6-17-21-10/h1-2,5-6,15H,3-4H2
InChIKeyVTYZRCZOIAWQOU-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.65
Rot. Bonds5

About 4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)aniline

4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)aniline (PubChem CID 103744326) has the molecular formula C11H9F3N4O3 and a molecular weight of 302.21 g/mol. Its IUPAC name is 4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)aniline
PubChem CID103744326
Molecular FormulaC11H9F3N4O3
Molecular Weight302.21 g/mol
Exact Mass302.06
IUPAC Name4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCc2ncno2)cc1C(F)(F)F
InChIInChI=1S/C11H9F3N4O3/c12-11(13,14)8-5-7(1-2-9(8)18(19)20)15-4-3-10-16-6-17-21-10/h1-2,5-6,15H,3-4H2
InChIKeyVTYZRCZOIAWQOU-UHFFFAOYSA-N
XLogP2.65
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 106393641
4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 43448258
4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 104858349
3-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 154749958
3-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]pyridin-2-amine
CID 113253242
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzamide
CID 106403735
2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide
CID 43552389
3-[4-nitro-3-(trifluoromethyl)anilino]propanamide
CID 43553692
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 43386208
N-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 63966131

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)aniline (CID 103744326) is 4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)aniline is O=[N+]([O-])c1ccc(NCCc2ncno2)cc1C(F)(F)F.
What is the InChIKey of 4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)aniline?
The InChIKey is VTYZRCZOIAWQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O3/c12-11(13,14)8-5-7(1-2-9(8)18(19)20)15-4-3-10-16-6-17-21-10/h1-2,5-6,15H,3-4H2.
What are the key properties of 4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)aniline?
4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)aniline has a molecular weight of 302.21 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 103744326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).