4-fluoro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitroaniline

C12H13FN4O3 — CID 133355616

IUPAC4-fluoro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitroaniline
SMILESCCC(Nc1ccc(F)cc1[N+](=O)[O-])c1noc(C)n1
InChIInChI=1S/C12H13FN4O3/c1-3-9(12-14-7(2)20-16-12)15-10-5-4-8(13)6-11(10)17(18)19/h4-6,9,15H,3H2,1-2H3
InChIKeyXZMKRDMSSUROCN-UHFFFAOYSA-N
MW280.26 g/mol
LogP2.99
Rot. Bonds5

About 4-fluoro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitroaniline

4-fluoro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitroaniline (PubChem CID 133355616) has the molecular formula C12H13FN4O3 and a molecular weight of 280.26 g/mol. Its IUPAC name is 4-fluoro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitroaniline.

Molecular Properties

Compound Name4-fluoro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitroaniline
PubChem CID133355616
Molecular FormulaC12H13FN4O3
Molecular Weight280.26 g/mol
Exact Mass280.10
IUPAC Name4-fluoro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitroaniline
SMILESCCC(Nc1ccc(F)cc1[N+](=O)[O-])c1noc(C)n1
InChIInChI=1S/C12H13FN4O3/c1-3-9(12-14-7(2)20-16-12)15-10-5-4-8(13)6-11(10)17(18)19/h4-6,9,15H,3H2,1-2H3
InChIKeyXZMKRDMSSUROCN-UHFFFAOYSA-N
XLogP2.99
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 52.99
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

N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
CID 133355632
4-fluoro-2-nitro-N-pentan-3-ylaniline
CID 43218109
4-[1-(4-fluoro-2-nitroanilino)propyl]phenol
CID 43685294
4-fluoro-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 133295644
4-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
CID 115590428
2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 63733393
(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-fluoro-2-nitrophenyl)butanamide
CID 95977922
4-fluoro-2-nitro-N-(1-thiophen-2-ylbutyl)aniline
CID 114449231
4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline
CID 43685298
1-N,1-N-diethyl-2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 115594916
4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitroaniline
CID 99815917
4-fluoro-N-[1-(furan-2-yl)-2-methoxyethyl]-2-nitroaniline
CID 133336556

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitroaniline?
The IUPAC name of 4-fluoro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitroaniline (CID 133355616) is 4-fluoro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitroaniline.
What is the SMILES notation for 4-fluoro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitroaniline?
The canonical SMILES for 4-fluoro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitroaniline is CCC(Nc1ccc(F)cc1[N+](=O)[O-])c1noc(C)n1.
What is the InChIKey of 4-fluoro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitroaniline?
The InChIKey is XZMKRDMSSUROCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O3/c1-3-9(12-14-7(2)20-16-12)15-10-5-4-8(13)6-11(10)17(18)19/h4-6,9,15H,3H2,1-2H3.
What are the key properties of 4-fluoro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitroaniline?
4-fluoro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitroaniline has a molecular weight of 280.26 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitroaniline is sourced from PubChem (CID 133355616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).