1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)propyl]piperazine;hydrochloride

C18H28ClF3N2 — CID 171167302

IUPAC1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)propyl]piperazine;hydrochloride
SMILESCc1c(C)c(C)c([C@H](CC(F)(F)F)N2CCNCC2)c(C)c1C.Cl
InChIInChI=1S/C18H27F3N2.ClH/c1-11-12(2)14(4)17(15(5)13(11)3)16(10-18(19,20)21)23-8-6-22-7-9-23;/h16,22H,6-10H2,1-5H3;1H/t16-;/m0./s1
InChIKeyRZLYSMMXXZGCMA-NTISSMGPSA-N
MW364.88 g/mol
LogP4.55
Rot. Bonds3

About 1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)propyl]piperazine;hydrochloride

1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)propyl]piperazine;hydrochloride (PubChem CID 171167302) has the molecular formula C18H28ClF3N2 and a molecular weight of 364.88 g/mol. Its IUPAC name is 1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)propyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)propyl]piperazine;hydrochloride
PubChem CID171167302
Molecular FormulaC18H28ClF3N2
Molecular Weight364.88 g/mol
Exact Mass364.19
IUPAC Name1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)propyl]piperazine;hydrochloride
SMILESCc1c(C)c(C)c([C@H](CC(F)(F)F)N2CCNCC2)c(C)c1C.Cl
InChIInChI=1S/C18H27F3N2.ClH/c1-11-12(2)14(4)17(15(5)13(11)3)16(10-18(19,20)21)23-8-6-22-7-9-23;/h16,22H,6-10H2,1-5H3;1H/t16-;/m0./s1
InChIKeyRZLYSMMXXZGCMA-NTISSMGPSA-N
XLogP4.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]piperazine
CID 171166857
1-[(1R)-3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]piperazine
CID 171172120
1-[(1R)-3,3,3-trifluoro-1-(2,3,5,6-tetrafluorophenyl)propyl]piperazine;hydrochloride
CID 171172311
1-[(1R)-3,3,3-trifluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171303664
2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride
CID 171303236
1-[(1R)-1-(2,6-dimethoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171168839
1-[(1R)-1-(2-chloro-6-methylphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171172187
1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171282357
1-[(1R)-3,3,3-trifluoro-1-phenylpropyl]piperazine;hydrochloride
CID 171172722
1-[(1S)-1-anthracen-9-yl-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302274
1-[(1R)-3,3,3-trifluoro-1-(4-iodophenyl)propyl]piperazine;dihydrochloride
CID 171303530
3,5-dimethoxy-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
CID 171164214

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)propyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)propyl]piperazine;hydrochloride (CID 171167302) is 1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)propyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)propyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)propyl]piperazine;hydrochloride is Cc1c(C)c(C)c([C@H](CC(F)(F)F)N2CCNCC2)c(C)c1C.Cl.
What is the InChIKey of 1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)propyl]piperazine;hydrochloride?
The InChIKey is RZLYSMMXXZGCMA-NTISSMGPSA-N. The full InChI is InChI=1S/C18H27F3N2.ClH/c1-11-12(2)14(4)17(15(5)13(11)3)16(10-18(19,20)21)23-8-6-22-7-9-23;/h16,22H,6-10H2,1-5H3;1H/t16-;/m0./s1.
What are the key properties of 1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)propyl]piperazine;hydrochloride?
1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)propyl]piperazine;hydrochloride has a molecular weight of 364.88 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)propyl]piperazine;hydrochloride is sourced from PubChem (CID 171167302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).