1-[(1R)-1-(4-fluoro-3-nitrophenyl)but-3-enyl]piperazine;dihydrochloride

C14H20Cl2FN3O2 — CID 171291430

IUPAC1-[(1R)-1-(4-fluoro-3-nitrophenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@H](c1ccc(F)c([N+](=O)[O-])c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H18FN3O2.2ClH/c1-2-3-13(17-8-6-16-7-9-17)11-4-5-12(15)14(10-11)18(19)20;;/h2,4-5,10,13,16H,1,3,6-9H2;2*1H/t13-;;/m1../s1
InChIKeyVOLHXDWMBBIEPC-FFXKMJQXSA-N
MW352.24 g/mol
LogP3.10
Rot. Bonds5

About 1-[(1R)-1-(4-fluoro-3-nitrophenyl)but-3-enyl]piperazine;dihydrochloride

1-[(1R)-1-(4-fluoro-3-nitrophenyl)but-3-enyl]piperazine;dihydrochloride (PubChem CID 171291430) has the molecular formula C14H20Cl2FN3O2 and a molecular weight of 352.24 g/mol. Its IUPAC name is 1-[(1R)-1-(4-fluoro-3-nitrophenyl)but-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(4-fluoro-3-nitrophenyl)but-3-enyl]piperazine;dihydrochloride
PubChem CID171291430
Molecular FormulaC14H20Cl2FN3O2
Molecular Weight352.24 g/mol
Exact Mass351.09
IUPAC Name1-[(1R)-1-(4-fluoro-3-nitrophenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@H](c1ccc(F)c([N+](=O)[O-])c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H18FN3O2.2ClH/c1-2-3-13(17-8-6-16-7-9-17)11-4-5-12(15)14(10-11)18(19)20;;/h2,4-5,10,13,16H,1,3,6-9H2;2*1H/t13-;;/m1../s1
InChIKeyVOLHXDWMBBIEPC-FFXKMJQXSA-N
XLogP3.10
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

(2R)-2-(4-fluoro-3-nitrophenyl)-2-piperazin-1-ylethanol
CID 171183501
1-[(1R)-1-(3-bromo-4-fluorophenyl)but-3-enyl]piperazine
CID 171168658
1-[(1R)-1-(5-chloro-2-nitrophenyl)but-3-enyl]piperazine
CID 171291021
1-[(1R)-1-(4-fluoro-2-nitrophenyl)but-3-enyl]piperazine
CID 171290810
1-[(1S)-1-(3-nitrophenyl)but-3-enyl]piperazine
CID 171272408
1-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171169186
1-[(1S)-2,2-difluoro-1-(4-fluoro-3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171291426
1-[(1S)-1-(3-fluoro-4-methylphenyl)but-3-enyl]piperazine;hydrochloride
CID 171164286
4-fluoro-2-nitro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171301767
1-[(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethyl]piperazine
CID 171278354
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;hydrochloride
CID 171168827
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171287643

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-fluoro-3-nitrophenyl)but-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(4-fluoro-3-nitrophenyl)but-3-enyl]piperazine;dihydrochloride (CID 171291430) is 1-[(1R)-1-(4-fluoro-3-nitrophenyl)but-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(4-fluoro-3-nitrophenyl)but-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(4-fluoro-3-nitrophenyl)but-3-enyl]piperazine;dihydrochloride is C=CC[C@H](c1ccc(F)c([N+](=O)[O-])c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(4-fluoro-3-nitrophenyl)but-3-enyl]piperazine;dihydrochloride?
The InChIKey is VOLHXDWMBBIEPC-FFXKMJQXSA-N. The full InChI is InChI=1S/C14H18FN3O2.2ClH/c1-2-3-13(17-8-6-16-7-9-17)11-4-5-12(15)14(10-11)18(19)20;;/h2,4-5,10,13,16H,1,3,6-9H2;2*1H/t13-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(4-fluoro-3-nitrophenyl)but-3-enyl]piperazine;dihydrochloride?
1-[(1R)-1-(4-fluoro-3-nitrophenyl)but-3-enyl]piperazine;dihydrochloride has a molecular weight of 352.24 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-fluoro-3-nitrophenyl)but-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171291430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).