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

C13H15FN4O3 — CID 133295644

IUPAC4-fluoro-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
SMILESCC(C)c1noc(CCNc2ccc(F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C13H15FN4O3/c1-8(2)13-16-12(21-17-13)5-6-15-10-4-3-9(14)7-11(10)18(19)20/h3-4,7-8,15H,5-6H2,1-2H3
InChIKeyMPRXLDYZOIPGHM-UHFFFAOYSA-N
MW294.29 g/mol
LogP2.89
Rot. Bonds6

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

4-fluoro-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline (PubChem CID 133295644) has the molecular formula C13H15FN4O3 and a molecular weight of 294.29 g/mol. Its IUPAC name is 4-fluoro-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
PubChem CID133295644
Molecular FormulaC13H15FN4O3
Molecular Weight294.29 g/mol
Exact Mass294.11
IUPAC Name4-fluoro-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
SMILESCC(C)c1noc(CCNc2ccc(F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C13H15FN4O3/c1-8(2)13-16-12(21-17-13)5-6-15-10-4-3-9(14)7-11(10)18(19)20/h3-4,7-8,15H,5-6H2,1-2H3
InChIKeyMPRXLDYZOIPGHM-UHFFFAOYSA-N
XLogP2.89
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 52.89
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-methylsulfonyl-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 133295652
5-nitro-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 133295642
4-(benzylamino)-3-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 86904266
4-fluoro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitroaniline
CID 133355616
5-(4-fluoro-2-nitroanilino)-2-methylpentanoic acid
CID 113440736
4-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]-2-nitroaniline
CID 114449288
3-(4-fluoro-2-nitroanilino)-N-(2-methylpropyl)propanamide
CID 114449280
1-[5-(4-fluoro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 102660611
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]urea
CID 111111564
N',N'-diethyl-N-(4-fluoro-2-nitrophenyl)propane-1,3-diamine
CID 115569606
4-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
CID 115590428
5-fluoro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 103702860

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
The IUPAC name of 4-fluoro-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline (CID 133295644) is 4-fluoro-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline.
What is the SMILES notation for 4-fluoro-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
The canonical SMILES for 4-fluoro-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline is CC(C)c1noc(CCNc2ccc(F)cc2[N+](=O)[O-])n1.
What is the InChIKey of 4-fluoro-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
The InChIKey is MPRXLDYZOIPGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O3/c1-8(2)13-16-12(21-17-13)5-6-15-10-4-3-9(14)7-11(10)18(19)20/h3-4,7-8,15H,5-6H2,1-2H3.
What are the key properties of 4-fluoro-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
4-fluoro-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline has a molecular weight of 294.29 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline is sourced from PubChem (CID 133295644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).