1-[(1R)-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;dihydrochloride

C15H21Cl2F5N2 — CID 171304731

IUPAC1-[(1R)-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;dihydrochloride
SMILESCCC(C)[C@H](c1c(F)c(F)c(F)c(F)c1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H19F5N2.2ClH/c1-3-8(2)15(22-6-4-21-5-7-22)9-10(16)12(18)14(20)13(19)11(9)17;;/h8,15,21H,3-7H2,1-2H3;2*1H/t8?,15-;;/m1../s1
InChIKeyFGWGKFGXRLXDTD-XFMZXLSMSA-N
MW395.24 g/mol
LogP4.22
Rot. Bonds4

About 1-[(1R)-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;dihydrochloride

1-[(1R)-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;dihydrochloride (PubChem CID 171304731) has the molecular formula C15H21Cl2F5N2 and a molecular weight of 395.24 g/mol. Its IUPAC name is 1-[(1R)-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;dihydrochloride
PubChem CID171304731
Molecular FormulaC15H21Cl2F5N2
Molecular Weight395.24 g/mol
Exact Mass394.10
IUPAC Name1-[(1R)-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;dihydrochloride
SMILESCCC(C)[C@H](c1c(F)c(F)c(F)c(F)c1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H19F5N2.2ClH/c1-3-8(2)15(22-6-4-21-5-7-22)9-10(16)12(18)14(20)13(19)11(9)17;;/h8,15,21H,3-7H2,1-2H3;2*1H/t8?,15-;;/m1../s1
InChIKeyFGWGKFGXRLXDTD-XFMZXLSMSA-N
XLogP4.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-2-methyl-1-(2,4,6-trifluorophenyl)butyl]piperazine;dihydrochloride
CID 171305299
1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305449
1-[(1S)-1-(2,6-dimethylphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305273
1-[(1S)-1-(3-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305039
1-[(1R)-1-(4-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304499
1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171304931
1-[(1S)-2-methyl-1-(2,4,5-trifluorophenyl)butyl]piperazine
CID 171305480
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304375
1-[(1S)-2-methyl-1-(2,3,5-trifluorophenyl)butyl]piperazine
CID 171305310
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304379
1-[(1R)-1-(3,5-dichloro-4-pyridinyl)-2-methylbutyl]piperazine
CID 171304524
1-[(1S)-1-(2,4-difluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305031

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;dihydrochloride (CID 171304731) is 1-[(1R)-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;dihydrochloride is CCC(C)[C@H](c1c(F)c(F)c(F)c(F)c1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;dihydrochloride?
The InChIKey is FGWGKFGXRLXDTD-XFMZXLSMSA-N. The full InChI is InChI=1S/C15H19F5N2.2ClH/c1-3-8(2)15(22-6-4-21-5-7-22)9-10(16)12(18)14(20)13(19)11(9)17;;/h8,15,21H,3-7H2,1-2H3;2*1H/t8?,15-;;/m1../s1.
What are the key properties of 1-[(1R)-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;dihydrochloride?
1-[(1R)-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;dihydrochloride has a molecular weight of 395.24 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;dihydrochloride is sourced from PubChem (CID 171304731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).