4-fluoro-5-methoxy-2-nitro-N-(2-piperazin-1-ylethyl)aniline

C13H19FN4O3 — CID 63599747

IUPAC4-fluoro-5-methoxy-2-nitro-N-(2-piperazin-1-ylethyl)aniline
SMILESCOc1cc(NCCN2CCNCC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H19FN4O3/c1-21-13-9-11(12(18(19)20)8-10(13)14)16-4-7-17-5-2-15-3-6-17/h8-9,15-16H,2-7H2,1H3
InChIKeyQLBNEIHRWVIMES-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.06
Rot. Bonds6

About 4-fluoro-5-methoxy-2-nitro-N-(2-piperazin-1-ylethyl)aniline

4-fluoro-5-methoxy-2-nitro-N-(2-piperazin-1-ylethyl)aniline (PubChem CID 63599747) has the molecular formula C13H19FN4O3 and a molecular weight of 298.32 g/mol. Its IUPAC name is 4-fluoro-5-methoxy-2-nitro-N-(2-piperazin-1-ylethyl)aniline.

Molecular Properties

Compound Name4-fluoro-5-methoxy-2-nitro-N-(2-piperazin-1-ylethyl)aniline
PubChem CID63599747
Molecular FormulaC13H19FN4O3
Molecular Weight298.32 g/mol
Exact Mass298.14
IUPAC Name4-fluoro-5-methoxy-2-nitro-N-(2-piperazin-1-ylethyl)aniline
SMILESCOc1cc(NCCN2CCNCC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H19FN4O3/c1-21-13-9-11(12(18(19)20)8-10(13)14)16-4-7-17-5-2-15-3-6-17/h8-9,15-16H,2-7H2,1H3
InChIKeyQLBNEIHRWVIMES-UHFFFAOYSA-N
XLogP1.06
TPSA79.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.06
H-Bond Donors ≤ 52
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-fluoro-5-methoxy-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline
CID 114794371
4-fluoro-5-methoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-2-nitroaniline
CID 133374055
4-chloro-5-fluoro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline
CID 66078394
1-[2-(2,5-difluoro-4-nitrophenoxy)ethyl]piperazine
CID 63597783
5-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline
CID 115471810
1-[3-(4,5-dimethoxy-2-nitrophenyl)propyl]piperazine
CID 112720390
4-fluoro-5-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline
CID 103591567
2-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethoxy]acetic acid
CID 79457753
3-methoxy-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966293
4-methoxy-3-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966675
4-fluoro-5-methoxy-N-[(4-methylmorpholin-2-yl)methyl]-2-nitroaniline
CID 133360531
5-bromo-4-fluoro-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline
CID 116737014

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methoxy-2-nitro-N-(2-piperazin-1-ylethyl)aniline?
The IUPAC name of 4-fluoro-5-methoxy-2-nitro-N-(2-piperazin-1-ylethyl)aniline (CID 63599747) is 4-fluoro-5-methoxy-2-nitro-N-(2-piperazin-1-ylethyl)aniline.
What is the SMILES notation for 4-fluoro-5-methoxy-2-nitro-N-(2-piperazin-1-ylethyl)aniline?
The canonical SMILES for 4-fluoro-5-methoxy-2-nitro-N-(2-piperazin-1-ylethyl)aniline is COc1cc(NCCN2CCNCC2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-fluoro-5-methoxy-2-nitro-N-(2-piperazin-1-ylethyl)aniline?
The InChIKey is QLBNEIHRWVIMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O3/c1-21-13-9-11(12(18(19)20)8-10(13)14)16-4-7-17-5-2-15-3-6-17/h8-9,15-16H,2-7H2,1H3.
What are the key properties of 4-fluoro-5-methoxy-2-nitro-N-(2-piperazin-1-ylethyl)aniline?
4-fluoro-5-methoxy-2-nitro-N-(2-piperazin-1-ylethyl)aniline has a molecular weight of 298.32 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methoxy-2-nitro-N-(2-piperazin-1-ylethyl)aniline is sourced from PubChem (CID 63599747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).