5-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroaniline

C13H19FN4O2 — CID 62376423

IUPAC5-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroaniline
SMILESCN1CCN(CCNc2cc(F)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H19FN4O2/c1-16-6-8-17(9-7-16)5-4-15-12-10-11(14)2-3-13(12)18(19)20/h2-3,10,15H,4-9H2,1H3
InChIKeyUUQHNBPEEZXNSA-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.39
Rot. Bonds5

About 5-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroaniline

5-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroaniline (PubChem CID 62376423) has the molecular formula C13H19FN4O2 and a molecular weight of 282.32 g/mol. Its IUPAC name is 5-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name5-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroaniline
PubChem CID62376423
Molecular FormulaC13H19FN4O2
Molecular Weight282.32 g/mol
Exact Mass282.15
IUPAC Name5-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroaniline
SMILESCN1CCN(CCNc2cc(F)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H19FN4O2/c1-16-6-8-17(9-7-16)5-4-15-12-10-11(14)2-3-13(12)18(19)20/h2-3,10,15H,4-9H2,1H3
InChIKeyUUQHNBPEEZXNSA-UHFFFAOYSA-N
XLogP1.39
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.39
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

5-fluoro-2-nitro-N-propylaniline
CID 50987928
2,4-difluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 82890129
N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluoro-2-nitroaniline
CID 63896548
4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-nitrobenzaldehyde
CID 115279399
N-cyclopropyl-N'-(5-fluoro-2-nitrophenyl)ethane-1,2-diamine
CID 62665396
N-(5-fluoro-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 62375924
1-(5-fluoro-2-nitroanilino)pentan-3-ol
CID 113497687
N,N-diethyl-3-(5-fluoro-2-nitroanilino)propanamide
CID 62376068
4-nitro-3-(2-piperidin-1-ylethylamino)benzoic acid
CID 82769553
6-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitropyridine-2,6-diamine
CID 79825482
1-N-(5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 62377293
2,3,5-trifluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 82889889

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroaniline?
The IUPAC name of 5-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroaniline (CID 62376423) is 5-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 5-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 5-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroaniline is CN1CCN(CCNc2cc(F)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of 5-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroaniline?
The InChIKey is UUQHNBPEEZXNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O2/c1-16-6-8-17(9-7-16)5-4-15-12-10-11(14)2-3-13(12)18(19)20/h2-3,10,15H,4-9H2,1H3.
What are the key properties of 5-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroaniline?
5-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroaniline has a molecular weight of 282.32 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 62376423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).