1-[(1S)-1-(4-chloro-2-methylphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride

C14H20Cl3F3N2 — CID 171303000

IUPAC1-[(1S)-1-(4-chloro-2-methylphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
SMILESCc1cc(Cl)ccc1[C@H](CC(F)(F)F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H18ClF3N2.2ClH/c1-10-8-11(15)2-3-12(10)13(9-14(16,17)18)20-6-4-19-5-7-20;;/h2-3,8,13,19H,4-7,9H2,1H3;2*1H/t13-;;/m0../s1
InChIKeyRHDISHQYSNDVDS-GXKRWWSZSA-N
MW379.68 g/mol
LogP4.39
Rot. Bonds3

About 1-[(1S)-1-(4-chloro-2-methylphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride

1-[(1S)-1-(4-chloro-2-methylphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride (PubChem CID 171303000) has the molecular formula C14H20Cl3F3N2 and a molecular weight of 379.68 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chloro-2-methylphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(4-chloro-2-methylphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
PubChem CID171303000
Molecular FormulaC14H20Cl3F3N2
Molecular Weight379.68 g/mol
Exact Mass378.06
IUPAC Name1-[(1S)-1-(4-chloro-2-methylphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
SMILESCc1cc(Cl)ccc1[C@H](CC(F)(F)F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H18ClF3N2.2ClH/c1-10-8-11(15)2-3-12(10)13(9-14(16,17)18)20-6-4-19-5-7-20;;/h2-3,8,13,19H,4-7,9H2,1H3;2*1H/t13-;;/m0../s1
InChIKeyRHDISHQYSNDVDS-GXKRWWSZSA-N
XLogP4.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.68
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(4-chloro-2-methylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171172615
1-[(1S)-1-(2,4-dichlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303036
1-[(1S)-1-(5-chloro-2-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171163680
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302824
1-[(1R)-3,3,3-trifluoro-1-(4-fluoro-2-methylphenyl)propyl]piperazine;hydrochloride
CID 171168966
1-[(1R)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171180965
1-[(1S)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171177581
1-[(1S)-3,3,3-trifluoro-1-(4-methoxy-2-methylphenyl)propyl]piperazine;hydrochloride
CID 171167300
4-chloro-2-methyl-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171172752
1-[(1S)-1-(4-chloro-2-methylphenyl)-3-methylbutyl]piperazine
CID 171281403
1-[(1R)-3,3,3-trifluoro-1-(2,3,4-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171303690
1-[(1R)-1-(4-chloro-2-methylphenyl)but-3-enyl]piperazine
CID 171294005

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-chloro-2-methylphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(4-chloro-2-methylphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride (CID 171303000) is 1-[(1S)-1-(4-chloro-2-methylphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(4-chloro-2-methylphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(4-chloro-2-methylphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride is Cc1cc(Cl)ccc1[C@H](CC(F)(F)F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(4-chloro-2-methylphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride?
The InChIKey is RHDISHQYSNDVDS-GXKRWWSZSA-N. The full InChI is InChI=1S/C14H18ClF3N2.2ClH/c1-10-8-11(15)2-3-12(10)13(9-14(16,17)18)20-6-4-19-5-7-20;;/h2-3,8,13,19H,4-7,9H2,1H3;2*1H/t13-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(4-chloro-2-methylphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride?
1-[(1S)-1-(4-chloro-2-methylphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride has a molecular weight of 379.68 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-chloro-2-methylphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride is sourced from PubChem (CID 171303000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).