1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine

C14H20FN3O2 — CID 171290746

IUPAC1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine
SMILESCCC[C@H](c1cc([N+](=O)[O-])ccc1F)N1CCNCC1
InChIInChI=1S/C14H20FN3O2/c1-2-3-14(17-8-6-16-7-9-17)12-10-11(18(19)20)4-5-13(12)15/h4-5,10,14,16H,2-3,6-9H2,1H3/t14-/m1/s1
InChIKeyCDVFHTRLUOTTTR-CQSZACIVSA-N
MW281.33 g/mol
LogP2.48
Rot. Bonds5

About 1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine

1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine (PubChem CID 171290746) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is 1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine
PubChem CID171290746
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Name1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine
SMILESCCC[C@H](c1cc([N+](=O)[O-])ccc1F)N1CCNCC1
InChIInChI=1S/C14H20FN3O2/c1-2-3-14(17-8-6-16-7-9-17)12-10-11(18(19)20)4-5-13(12)15/h4-5,10,14,16H,2-3,6-9H2,1H3/t14-/m1/s1
InChIKeyCDVFHTRLUOTTTR-CQSZACIVSA-N
XLogP2.48
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171290747
1-[(1S)-1-(5-fluoro-2-nitrophenyl)butyl]piperazine
CID 171278161
1-[(1S)-1-(2-chloro-5-nitrophenyl)hexyl]piperazine
CID 171309205
1-[(1S)-1-(5-chloro-2-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171278413
1-[(1R)-1-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171290753
2-methoxy-4-nitro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171296803
1-[(1R)-1-(2,3,4-trifluorophenyl)butyl]piperazine
CID 171170223
4-nitro-3-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171278453
2-fluoro-4-nitro-6-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171301477
1-[(1R)-1-(2-fluoro-5-iodophenyl)pentyl]piperazine;dihydrochloride
CID 171308457
1-[(S)-(2-fluoro-5-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171290741
1-[(1S)-1-(2-fluoro-5-methylphenyl)pentyl]piperazine;hydrochloride
CID 171164078

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine?
The IUPAC name of 1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine (CID 171290746) is 1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine is CCC[C@H](c1cc([N+](=O)[O-])ccc1F)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine?
The InChIKey is CDVFHTRLUOTTTR-CQSZACIVSA-N. The full InChI is InChI=1S/C14H20FN3O2/c1-2-3-14(17-8-6-16-7-9-17)12-10-11(18(19)20)4-5-13(12)15/h4-5,10,14,16H,2-3,6-9H2,1H3/t14-/m1/s1.
What are the key properties of 1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine?
1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine has a molecular weight of 281.33 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine is sourced from PubChem (CID 171290746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).