1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-3-fluoropropyl]piperazine;hydrochloride

C13H17Cl2F3N2 — CID 171166094

IUPAC1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-3-fluoropropyl]piperazine;hydrochloride
SMILESCl.FCC[C@@H](c1c(F)ccc(Cl)c1F)N1CCNCC1
InChIInChI=1S/C13H16ClF3N2.ClH/c14-9-1-2-10(16)12(13(9)17)11(3-4-15)19-7-5-18-6-8-19;/h1-2,11,18H,3-8H2;1H/t11-;/m0./s1
InChIKeyKEGUBHGAAWWVOM-MERQFXBCSA-N
MW329.19 g/mol
LogP3.35
Rot. Bonds4

About 1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-3-fluoropropyl]piperazine;hydrochloride

1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-3-fluoropropyl]piperazine;hydrochloride (PubChem CID 171166094) has the molecular formula C13H17Cl2F3N2 and a molecular weight of 329.19 g/mol. Its IUPAC name is 1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-3-fluoropropyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-3-fluoropropyl]piperazine;hydrochloride
PubChem CID171166094
Molecular FormulaC13H17Cl2F3N2
Molecular Weight329.19 g/mol
Exact Mass328.07
IUPAC Name1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-3-fluoropropyl]piperazine;hydrochloride
SMILESCl.FCC[C@@H](c1c(F)ccc(Cl)c1F)N1CCNCC1
InChIInChI=1S/C13H16ClF3N2.ClH/c14-9-1-2-10(16)12(13(9)17)11(3-4-15)19-7-5-18-6-8-19;/h1-2,11,18H,3-8H2;1H/t11-;/m0./s1
InChIKeyKEGUBHGAAWWVOM-MERQFXBCSA-N
XLogP3.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.35
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-(3-chloro-2,6-difluorophenyl)-3-fluoropropyl]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-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2-fluoroethyl]piperazine
CID 171182025
1-[(1R)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;hydrochloride
CID 171170090
(3S)-3-(3-chloro-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174588
1-[(1S)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine
CID 171164693
1-[(1R)-1-(3-chloro-2,6-difluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171292480
1-[(1S)-1-(2,6-dichlorophenyl)-3-fluoropropyl]piperazine
CID 171162697
1-[(1R)-2-fluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride
CID 171277668
1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)butyl]piperazine;hydrochloride
CID 171167598
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171292460
1-[(1S)-1-(2-chloro-5-fluorophenyl)-3-fluoropropyl]piperazine
CID 171164488
1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)propyl]piperazine;hydrochloride
CID 171167530
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-(3-chloro-2,6-difluorophenyl)-3-fluoropropyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-3-fluoropropyl]piperazine;hydrochloride (CID 171166094) is 1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-3-fluoropropyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-3-fluoropropyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-3-fluoropropyl]piperazine;hydrochloride is Cl.FCC[C@@H](c1c(F)ccc(Cl)c1F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-3-fluoropropyl]piperazine;hydrochloride?
The InChIKey is KEGUBHGAAWWVOM-MERQFXBCSA-N. The full InChI is InChI=1S/C13H16ClF3N2.ClH/c14-9-1-2-10(16)12(13(9)17)11(3-4-15)19-7-5-18-6-8-19;/h1-2,11,18H,3-8H2;1H/t11-;/m0./s1.
What are the key properties of 1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-3-fluoropropyl]piperazine;hydrochloride?
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-3-fluoropropyl]piperazine;hydrochloride has a molecular weight of 329.19 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-3-fluoropropyl]piperazine;hydrochloride is sourced from PubChem (CID 171166094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).