1-[(1S)-1-(3-chloro-5-fluorophenyl)butyl]piperazine;dihydrochloride

C14H22Cl3FN2 — CID 171277333

IUPAC1-[(1S)-1-(3-chloro-5-fluorophenyl)butyl]piperazine;dihydrochloride
SMILESCCC[C@@H](c1cc(F)cc(Cl)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H20ClFN2.2ClH/c1-2-3-14(18-6-4-17-5-7-18)11-8-12(15)10-13(16)9-11;;/h8-10,14,17H,2-7H2,1H3;2*1H/t14-;;/m0../s1
InChIKeyGZJSTFBWJYLESH-UTLKBRERSA-N
MW343.70 g/mol
LogP4.07
Rot. Bonds4

About 1-[(1S)-1-(3-chloro-5-fluorophenyl)butyl]piperazine;dihydrochloride

1-[(1S)-1-(3-chloro-5-fluorophenyl)butyl]piperazine;dihydrochloride (PubChem CID 171277333) has the molecular formula C14H22Cl3FN2 and a molecular weight of 343.70 g/mol. Its IUPAC name is 1-[(1S)-1-(3-chloro-5-fluorophenyl)butyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3-chloro-5-fluorophenyl)butyl]piperazine;dihydrochloride
PubChem CID171277333
Molecular FormulaC14H22Cl3FN2
Molecular Weight343.70 g/mol
Exact Mass342.08
IUPAC Name1-[(1S)-1-(3-chloro-5-fluorophenyl)butyl]piperazine;dihydrochloride
SMILESCCC[C@@H](c1cc(F)cc(Cl)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H20ClFN2.2ClH/c1-2-3-14(18-6-4-17-5-7-18)11-8-12(15)10-13(16)9-11;;/h8-10,14,17H,2-7H2,1H3;2*1H/t14-;;/m0../s1
InChIKeyGZJSTFBWJYLESH-UTLKBRERSA-N
XLogP4.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.70
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(3-chloro-5-fluorophenyl)pentyl]piperazine
CID 171169830
1-[(1S)-1-(3,5-difluorophenyl)butyl]piperazine
CID 171164364
(3S)-3-(3-chloro-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174371
1-[(1S)-1-(3-chloro-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302675
1-[(1R)-1-(3-chloro-5-fluorophenyl)-4-methylpentyl]piperazine
CID 171310903
1-[(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
CID 171172924
1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride
CID 171279095
1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
CID 171165350
1-[(1S)-1-(3,5-difluorophenyl)hexyl]piperazine;hydrochloride
CID 171164403
1-[(1R)-1-(3-chloro-5-fluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171169861
1-[(1S)-1-(3,4,5-trifluorophenyl)butyl]piperazine;hydrochloride
CID 171164975
1-[(1S)-1-(3,5-dichlorophenyl)pentyl]piperazine
CID 171308919

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-chloro-5-fluorophenyl)butyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(3-chloro-5-fluorophenyl)butyl]piperazine;dihydrochloride (CID 171277333) is 1-[(1S)-1-(3-chloro-5-fluorophenyl)butyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3-chloro-5-fluorophenyl)butyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(3-chloro-5-fluorophenyl)butyl]piperazine;dihydrochloride is CCC[C@@H](c1cc(F)cc(Cl)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(3-chloro-5-fluorophenyl)butyl]piperazine;dihydrochloride?
The InChIKey is GZJSTFBWJYLESH-UTLKBRERSA-N. The full InChI is InChI=1S/C14H20ClFN2.2ClH/c1-2-3-14(18-6-4-17-5-7-18)11-8-12(15)10-13(16)9-11;;/h8-10,14,17H,2-7H2,1H3;2*1H/t14-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(3-chloro-5-fluorophenyl)butyl]piperazine;dihydrochloride?
1-[(1S)-1-(3-chloro-5-fluorophenyl)butyl]piperazine;dihydrochloride has a molecular weight of 343.70 g/mol, XLogP of 4.07, 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-5-fluorophenyl)butyl]piperazine;dihydrochloride is sourced from PubChem (CID 171277333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).