N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluoro-2-nitroaniline

C13H19FN4O2 — CID 63896548

IUPACN-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluoro-2-nitroaniline
SMILESCN1CCN(C)C(CNc2cc(F)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H19FN4O2/c1-16-5-6-17(2)11(9-16)8-15-12-7-10(14)3-4-13(12)18(19)20/h3-4,7,11,15H,5-6,8-9H2,1-2H3
InChIKeyCFHBJASZXOCGKV-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.39
Rot. Bonds4

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

N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluoro-2-nitroaniline (PubChem CID 63896548) has the molecular formula C13H19FN4O2 and a molecular weight of 282.32 g/mol. Its IUPAC name is N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluoro-2-nitroaniline
PubChem CID63896548
Molecular FormulaC13H19FN4O2
Molecular Weight282.32 g/mol
Exact Mass282.15
IUPAC NameN-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluoro-2-nitroaniline
SMILESCN1CCN(C)C(CNc2cc(F)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H19FN4O2/c1-16-5-6-17(2)11(9-16)8-15-12-7-10(14)3-4-13(12)18(19)20/h3-4,7,11,15H,5-6,8-9H2,1-2H3
InChIKeyCFHBJASZXOCGKV-UHFFFAOYSA-N
XLogP1.39
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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

4-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-nitroaniline
CID 63898789
5-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroaniline
CID 62376423
2-[(1,4-dimethylpiperazin-2-yl)methylamino]-5-fluorobenzoic acid
CID 63898073
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-nitroaniline
CID 63897830
4-[(5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 106130359
N-[(1,4-dimethylpiperazin-2-yl)methyl]-6-nitropyridin-3-amine
CID 63897277
cyclopropyl-[(3S)-3-[(5-fluoro-2-nitroanilino)methyl]pyrrolidin-1-yl]methanone
CID 66578069
5-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-2-nitroaniline
CID 106026701
N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-methyl-5-nitroaniline
CID 115981375
5-fluoro-2-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]aniline;hydrochloride
CID 66578178
N-cyclopropyl-N'-(5-fluoro-2-nitrophenyl)ethane-1,2-diamine
CID 62665396
5-fluoro-2-nitro-N-propylaniline
CID 50987928

Frequently Asked Questions

What is the IUPAC name of N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluoro-2-nitroaniline?
The IUPAC name of N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluoro-2-nitroaniline (CID 63896548) is N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluoro-2-nitroaniline.
What is the SMILES notation for N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluoro-2-nitroaniline?
The canonical SMILES for N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluoro-2-nitroaniline is CN1CCN(C)C(CNc2cc(F)ccc2[N+](=O)[O-])C1.
What is the InChIKey of N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluoro-2-nitroaniline?
The InChIKey is CFHBJASZXOCGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O2/c1-16-5-6-17(2)11(9-16)8-15-12-7-10(14)3-4-13(12)18(19)20/h3-4,7,11,15H,5-6,8-9H2,1-2H3.
What are the key properties of N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluoro-2-nitroaniline?
N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluoro-2-nitroaniline has a molecular weight of 282.32 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluoro-2-nitroaniline is sourced from PubChem (CID 63896548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).