1-[(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethyl]piperazine

C12H15ClFN3O2 — CID 171278354

IUPAC1-[(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethyl]piperazine
SMILESO=[N+]([O-])c1cc([C@H](CF)N2CCNCC2)ccc1Cl
InChIInChI=1S/C12H15ClFN3O2/c13-10-2-1-9(7-11(10)17(18)19)12(8-14)16-5-3-15-4-6-16/h1-2,7,12,15H,3-6,8H2/t12-/m0/s1
InChIKeyWGNCMDGKFIQYQP-LBPRGKRZSA-N
MW287.72 g/mol
LogP2.16
Rot. Bonds4

About 1-[(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethyl]piperazine

1-[(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethyl]piperazine (PubChem CID 171278354) has the molecular formula C12H15ClFN3O2 and a molecular weight of 287.72 g/mol. Its IUPAC name is 1-[(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethyl]piperazine
PubChem CID171278354
Molecular FormulaC12H15ClFN3O2
Molecular Weight287.72 g/mol
Exact Mass287.08
IUPAC Name1-[(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethyl]piperazine
SMILESO=[N+]([O-])c1cc([C@H](CF)N2CCNCC2)ccc1Cl
InChIInChI=1S/C12H15ClFN3O2/c13-10-2-1-9(7-11(10)17(18)19)12(8-14)16-5-3-15-4-6-16/h1-2,7,12,15H,3-6,8H2/t12-/m0/s1
InChIKeyWGNCMDGKFIQYQP-LBPRGKRZSA-N
XLogP2.16
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.16
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'}

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Related Compounds

(2R)-2-(4-chloro-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183496
(3S)-3-(4-chloro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189608
1-[(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
CID 171278382
1-[(1S)-1-(4-chloro-3-nitrophenyl)pentyl]piperazine;dihydrochloride
CID 171309176
1-[(1S)-2-fluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171288630
1-[(1S)-1-(4-chloro-3-nitrophenyl)prop-2-enyl]piperazine
CID 171278348
1-[(1S)-1-(4-chloro-3-nitrophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305349
1-[(1R)-1-(3-bromo-4-chlorophenyl)-2-fluoroethyl]piperazine
CID 171182448
1-[(1R)-2-fluoro-1-(3-nitrophenyl)ethyl]piperazine
CID 171272406
(2R)-2-(4-fluoro-3-nitrophenyl)-2-piperazin-1-ylethanol
CID 171183501
1-[(S)-(4-chloro-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine
CID 171290991
1-[(1R)-1-(4-fluoro-3-nitrophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171291430

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethyl]piperazine?
The IUPAC name of 1-[(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethyl]piperazine (CID 171278354) is 1-[(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethyl]piperazine is O=[N+]([O-])c1cc([C@H](CF)N2CCNCC2)ccc1Cl.
What is the InChIKey of 1-[(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethyl]piperazine?
The InChIKey is WGNCMDGKFIQYQP-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15ClFN3O2/c13-10-2-1-9(7-11(10)17(18)19)12(8-14)16-5-3-15-4-6-16/h1-2,7,12,15H,3-6,8H2/t12-/m0/s1.
What are the key properties of 1-[(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethyl]piperazine?
1-[(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethyl]piperazine has a molecular weight of 287.72 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethyl]piperazine is sourced from PubChem (CID 171278354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).