1-[(1S)-3-methyl-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine;hydrochloride

C15H21ClF4N2 — CID 171167050

IUPAC1-[(1S)-3-methyl-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine;hydrochloride
SMILESCC(C)C[C@@H](c1c(F)c(F)cc(F)c1F)N1CCNCC1.Cl
InChIInChI=1S/C15H20F4N2.ClH/c1-9(2)7-12(21-5-3-20-4-6-21)13-14(18)10(16)8-11(17)15(13)19;/h8-9,12,20H,3-7H2,1-2H3;1H/t12-;/m0./s1
InChIKeyHEZQISXVGMEWCR-YDALLXLXSA-N
MW340.79 g/mol
LogP3.66
Rot. Bonds4

About 1-[(1S)-3-methyl-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine;hydrochloride

1-[(1S)-3-methyl-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine;hydrochloride (PubChem CID 171167050) has the molecular formula C15H21ClF4N2 and a molecular weight of 340.79 g/mol. Its IUPAC name is 1-[(1S)-3-methyl-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-3-methyl-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine;hydrochloride
PubChem CID171167050
Molecular FormulaC15H21ClF4N2
Molecular Weight340.79 g/mol
Exact Mass340.13
IUPAC Name1-[(1S)-3-methyl-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine;hydrochloride
SMILESCC(C)C[C@@H](c1c(F)c(F)cc(F)c1F)N1CCNCC1.Cl
InChIInChI=1S/C15H20F4N2.ClH/c1-9(2)7-12(21-5-3-20-4-6-21)13-14(18)10(16)8-11(17)15(13)19;/h8-9,12,20H,3-7H2,1-2H3;1H/t12-;/m0./s1
InChIKeyHEZQISXVGMEWCR-YDALLXLXSA-N
XLogP3.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(2,3,5,6-tetrafluorophenyl)propyl]piperazine;hydrochloride
CID 171172241
1-[(1R)-3-methyl-1-(2,4,6-trifluorophenyl)butyl]piperazine
CID 171169989
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171296409
1-[(1S)-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine
CID 171167033
1-[(1R)-1-(2,6-difluorophenyl)-3-methylbutyl]piperazine
CID 171169542
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171170030
1-[(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171292553
1-[(1R)-3,3,3-trifluoro-1-(2,3,5,6-tetrafluorophenyl)propyl]piperazine;hydrochloride
CID 171172311
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171166241
1-[(1S)-1-(2,6-difluoro-3-methoxyphenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171167759
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine
CID 171171568
2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3,5-triol;dihydrochloride
CID 171284687

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3-methyl-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-3-methyl-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine;hydrochloride (CID 171167050) is 1-[(1S)-3-methyl-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-3-methyl-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-3-methyl-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine;hydrochloride is CC(C)C[C@@H](c1c(F)c(F)cc(F)c1F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-3-methyl-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine;hydrochloride?
The InChIKey is HEZQISXVGMEWCR-YDALLXLXSA-N. The full InChI is InChI=1S/C15H20F4N2.ClH/c1-9(2)7-12(21-5-3-20-4-6-21)13-14(18)10(16)8-11(17)15(13)19;/h8-9,12,20H,3-7H2,1-2H3;1H/t12-;/m0./s1.
What are the key properties of 1-[(1S)-3-methyl-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine;hydrochloride?
1-[(1S)-3-methyl-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine;hydrochloride has a molecular weight of 340.79 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3-methyl-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine;hydrochloride is sourced from PubChem (CID 171167050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).