1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride

C16H24Cl3F3N2 — CID 171305667

IUPAC1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride
SMILESCCC(C)[C@@H](c1cc(Cl)cc(C(F)(F)F)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H22ClF3N2.2ClH/c1-3-11(2)15(22-6-4-21-5-7-22)12-8-13(16(18,19)20)10-14(17)9-12;;/h8-11,15,21H,3-7H2,1-2H3;2*1H/t11?,15-;;/m0../s1
InChIKeyXSHICLTVPSXIIQ-QEDFBYNOSA-N
MW407.74 g/mol
LogP5.19
Rot. Bonds4

About 1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride

1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride (PubChem CID 171305667) has the molecular formula C16H24Cl3F3N2 and a molecular weight of 407.74 g/mol. Its IUPAC name is 1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride
PubChem CID171305667
Molecular FormulaC16H24Cl3F3N2
Molecular Weight407.74 g/mol
Exact Mass406.10
IUPAC Name1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride
SMILESCCC(C)[C@@H](c1cc(Cl)cc(C(F)(F)F)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H22ClF3N2.2ClH/c1-3-11(2)15(22-6-4-21-5-7-22)12-8-13(16(18,19)20)10-14(17)9-12;;/h8-11,15,21H,3-7H2,1-2H3;2*1H/t11?,15-;;/m0../s1
InChIKeyXSHICLTVPSXIIQ-QEDFBYNOSA-N
XLogP5.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.74
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171172900
1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171167520
1-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]butyl]piperazine
CID 171304266
1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride
CID 171167566
1-[(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
CID 171172924
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171305451
1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride
CID 171309701
1-[(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine
CID 171182810
1-[(1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine
CID 171171154
1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride
CID 171170523
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304375
1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171304931

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride (CID 171305667) is 1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride is CCC(C)[C@@H](c1cc(Cl)cc(C(F)(F)F)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride?
The InChIKey is XSHICLTVPSXIIQ-QEDFBYNOSA-N. The full InChI is InChI=1S/C16H22ClF3N2.2ClH/c1-3-11(2)15(22-6-4-21-5-7-22)12-8-13(16(18,19)20)10-14(17)9-12;;/h8-11,15,21H,3-7H2,1-2H3;2*1H/t11?,15-;;/m0../s1.
What are the key properties of 1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride?
1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride has a molecular weight of 407.74 g/mol, XLogP of 5.19, 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-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171305667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).