4-chloro-5-fluoro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline

C13H18ClFN4O2 — CID 66078394

IUPAC4-chloro-5-fluoro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline
SMILESO=[N+]([O-])c1cc(Cl)c(F)cc1NCCCN1CCNCC1
InChIInChI=1S/C13H18ClFN4O2/c14-10-8-13(19(20)21)12(9-11(10)15)17-2-1-5-18-6-3-16-4-7-18/h8-9,16-17H,1-7H2
InChIKeyVGFLLEAZONXZFF-UHFFFAOYSA-N
MW316.76 g/mol
LogP2.09
Rot. Bonds6

About 4-chloro-5-fluoro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline

4-chloro-5-fluoro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline (PubChem CID 66078394) has the molecular formula C13H18ClFN4O2 and a molecular weight of 316.76 g/mol. Its IUPAC name is 4-chloro-5-fluoro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline.

Molecular Properties

Compound Name4-chloro-5-fluoro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline
PubChem CID66078394
Molecular FormulaC13H18ClFN4O2
Molecular Weight316.76 g/mol
Exact Mass316.11
IUPAC Name4-chloro-5-fluoro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline
SMILESO=[N+]([O-])c1cc(Cl)c(F)cc1NCCCN1CCNCC1
InChIInChI=1S/C13H18ClFN4O2/c14-10-8-13(19(20)21)12(9-11(10)15)17-2-1-5-18-6-3-16-4-7-18/h8-9,16-17H,1-7H2
InChIKeyVGFLLEAZONXZFF-UHFFFAOYSA-N
XLogP2.09
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline
CID 115471810
4-chloro-5-fluoro-2-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 66077199
N'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine
CID 66079116
4-fluoro-5-methoxy-2-nitro-N-(2-piperazin-1-ylethyl)aniline
CID 63599747
4,5-dichloro-N-[3-(3-methylimidazolidin-1-yl)propyl]-2-nitroaniline
CID 59919174
3-nitro-N-(3-piperazin-1-ylpropyl)pyridin-4-amine
CID 43443436
4-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119994560
4-chloro-N-(3-ethylsulfanylpropyl)-5-fluoro-2-nitroaniline
CID 114248238
5-bromo-4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline
CID 116736925
4-chloro-5-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 66079566
1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 113282802
2-(4-chloro-5-fluoro-2-nitroanilino)-N-ethylethanesulfonamide
CID 106337969

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline?
The IUPAC name of 4-chloro-5-fluoro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline (CID 66078394) is 4-chloro-5-fluoro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline.
What is the SMILES notation for 4-chloro-5-fluoro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline?
The canonical SMILES for 4-chloro-5-fluoro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline is O=[N+]([O-])c1cc(Cl)c(F)cc1NCCCN1CCNCC1.
What is the InChIKey of 4-chloro-5-fluoro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline?
The InChIKey is VGFLLEAZONXZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN4O2/c14-10-8-13(19(20)21)12(9-11(10)15)17-2-1-5-18-6-3-16-4-7-18/h8-9,16-17H,1-7H2.
What are the key properties of 4-chloro-5-fluoro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline?
4-chloro-5-fluoro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline has a molecular weight of 316.76 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline is sourced from PubChem (CID 66078394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).