1-[(1S)-1-(3-chloro-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride

C14H19Cl3F4N2 — CID 171302675

IUPAC1-[(1S)-1-(3-chloro-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1cc(Cl)cc([C@H](CCC(F)(F)F)N2CCNCC2)c1
InChIInChI=1S/C14H17ClF4N2.2ClH/c15-11-7-10(8-12(16)9-11)13(1-2-14(17,18)19)21-5-3-20-4-6-21;;/h7-9,13,20H,1-6H2;2*1H/t13-;;/m0../s1
InChIKeyCQENEAFBPUBSED-GXKRWWSZSA-N
MW397.67 g/mol
LogP4.61
Rot. Bonds4

About 1-[(1S)-1-(3-chloro-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride

1-[(1S)-1-(3-chloro-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride (PubChem CID 171302675) has the molecular formula C14H19Cl3F4N2 and a molecular weight of 397.67 g/mol. Its IUPAC name is 1-[(1S)-1-(3-chloro-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3-chloro-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
PubChem CID171302675
Molecular FormulaC14H19Cl3F4N2
Molecular Weight397.67 g/mol
Exact Mass396.05
IUPAC Name1-[(1S)-1-(3-chloro-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1cc(Cl)cc([C@H](CCC(F)(F)F)N2CCNCC2)c1
InChIInChI=1S/C14H17ClF4N2.2ClH/c15-11-7-10(8-12(16)9-11)13(1-2-14(17,18)19)21-5-3-20-4-6-21;;/h7-9,13,20H,1-6H2;2*1H/t13-;;/m0../s1
InChIKeyCQENEAFBPUBSED-GXKRWWSZSA-N
XLogP4.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.67
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171164426
(3S)-3-(3-chloro-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174371
1-[(1S)-1-(3-chloro-5-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171277333
1-[(1R)-1-(3-chloro-5-fluorophenyl)-4-methylpentyl]piperazine
CID 171310903
1-[(1R)-1-(3-chloro-5-fluorophenyl)pentyl]piperazine
CID 171169830
1-[(1R)-1-(3-chloro-5-fluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171169861
1-[(1S)-4,4,4-trifluoro-1-(4-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171302367
1-[(1S)-1-(4-chloro-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302569
1-[(1R)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171172593
1-[(1S)-1-(3,5-dichlorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171179011
1-[(1S)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171167331
1-[(1R)-1-(3,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171169052

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-chloro-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(3-chloro-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride (CID 171302675) is 1-[(1S)-1-(3-chloro-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3-chloro-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(3-chloro-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride is Cl.Cl.Fc1cc(Cl)cc([C@H](CCC(F)(F)F)N2CCNCC2)c1.
What is the InChIKey of 1-[(1S)-1-(3-chloro-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The InChIKey is CQENEAFBPUBSED-GXKRWWSZSA-N. The full InChI is InChI=1S/C14H17ClF4N2.2ClH/c15-11-7-10(8-12(16)9-11)13(1-2-14(17,18)19)21-5-3-20-4-6-21;;/h7-9,13,20H,1-6H2;2*1H/t13-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(3-chloro-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
1-[(1S)-1-(3-chloro-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride has a molecular weight of 397.67 g/mol, XLogP of 4.61, 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)-4,4,4-trifluorobutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171302675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).