1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)butyl]piperazine;hydrochloride

C14H20Cl3FN2 — CID 171167598

IUPAC1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)butyl]piperazine;hydrochloride
SMILESCCC[C@@H](c1c(F)ccc(Cl)c1Cl)N1CCNCC1.Cl
InChIInChI=1S/C14H19Cl2FN2.ClH/c1-2-3-12(19-8-6-18-7-9-19)13-11(17)5-4-10(15)14(13)16;/h4-5,12,18H,2-3,6-9H2,1H3;1H/t12-;/m0./s1
InChIKeyAXAMSTBIPXAHHN-YDALLXLXSA-N
MW341.69 g/mol
LogP4.30
Rot. Bonds4

About 1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)butyl]piperazine;hydrochloride

1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)butyl]piperazine;hydrochloride (PubChem CID 171167598) has the molecular formula C14H20Cl3FN2 and a molecular weight of 341.69 g/mol. Its IUPAC name is 1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)butyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)butyl]piperazine;hydrochloride
PubChem CID171167598
Molecular FormulaC14H20Cl3FN2
Molecular Weight341.69 g/mol
Exact Mass340.07
IUPAC Name1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)butyl]piperazine;hydrochloride
SMILESCCC[C@@H](c1c(F)ccc(Cl)c1Cl)N1CCNCC1.Cl
InChIInChI=1S/C14H19Cl2FN2.ClH/c1-2-3-12(19-8-6-18-7-9-19)13-11(17)5-4-10(15)14(13)16;/h4-5,12,18H,2-3,6-9H2,1H3;1H/t12-;/m0./s1
InChIKeyAXAMSTBIPXAHHN-YDALLXLXSA-N
XLogP4.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.69
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)butyl]piperazine;hydrochloride 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-chloro-3,6-difluorophenyl)hexyl]piperazine;dihydrochloride
CID 171308034
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)pentyl]piperazine
CID 171166244
1-[(1R)-1-(2,3-dichloro-6-fluorophenyl)pent-4-enyl]piperazine
CID 171296385
1-[(1R)-1-(2,3-dichloro-6-fluorophenyl)-2-methylpentyl]piperazine
CID 171173226
1-[(1R)-1-(2,6-difluoro-3-methylphenyl)butyl]piperazine;hydrochloride
CID 171171970
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)propyl]piperazine
CID 171171548
1-[(1R)-1-(3-chloro-4-fluorophenyl)butyl]piperazine;hydrochloride
CID 171168852
1-[(1R)-2-cyclopropyl-1-(2,3-dichloro-6-fluorophenyl)ethyl]piperazine
CID 171173184
(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173923
1-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;hydrochloride
CID 171166800
1-[(1R)-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;hydrochloride
CID 171172161
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171292643

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)butyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)butyl]piperazine;hydrochloride (CID 171167598) is 1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)butyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)butyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)butyl]piperazine;hydrochloride is CCC[C@@H](c1c(F)ccc(Cl)c1Cl)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)butyl]piperazine;hydrochloride?
The InChIKey is AXAMSTBIPXAHHN-YDALLXLXSA-N. The full InChI is InChI=1S/C14H19Cl2FN2.ClH/c1-2-3-12(19-8-6-18-7-9-19)13-11(17)5-4-10(15)14(13)16;/h4-5,12,18H,2-3,6-9H2,1H3;1H/t12-;/m0./s1.
What are the key properties of 1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)butyl]piperazine;hydrochloride?
1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)butyl]piperazine;hydrochloride has a molecular weight of 341.69 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)butyl]piperazine;hydrochloride is sourced from PubChem (CID 171167598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).