1-[(1S)-1-(3-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride

C15H25Cl2FN2 — CID 171305039

IUPAC1-[(1S)-1-(3-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
SMILESCCC(C)[C@@H](c1cccc(F)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H23FN2.2ClH/c1-3-12(2)15(18-9-7-17-8-10-18)13-5-4-6-14(16)11-13;;/h4-6,11-12,15,17H,3,7-10H2,1-2H3;2*1H/t12?,15-;;/m0../s1
InChIKeyFKRSMNKIMANVQK-SAGBWDNISA-N
MW323.28 g/mol
LogP3.66
Rot. Bonds4

About 1-[(1S)-1-(3-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride

1-[(1S)-1-(3-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride (PubChem CID 171305039) has the molecular formula C15H25Cl2FN2 and a molecular weight of 323.28 g/mol. Its IUPAC name is 1-[(1S)-1-(3-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
PubChem CID171305039
Molecular FormulaC15H25Cl2FN2
Molecular Weight323.28 g/mol
Exact Mass322.14
IUPAC Name1-[(1S)-1-(3-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
SMILESCCC(C)[C@@H](c1cccc(F)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H23FN2.2ClH/c1-3-12(2)15(18-9-7-17-8-10-18)13-5-4-6-14(16)11-13;;/h4-6,11-12,15,17H,3,7-10H2,1-2H3;2*1H/t12?,15-;;/m0../s1
InChIKeyFKRSMNKIMANVQK-SAGBWDNISA-N
XLogP3.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(3-methoxyphenyl)-2-methylbutyl]piperazine
CID 171304320
1-[(1R)-1-(4-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304499
1-[(1S)-1-(2,5-difluorophenyl)-2-methylbutyl]piperazine
CID 171305268
1-[(1S)-1-(3,4-dibromophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305673
1-[(1S)-2-methyl-1-(2,4,6-trifluorophenyl)butyl]piperazine;dihydrochloride
CID 171305299
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304375
1-[(1S)-2-methyl-1-(3-phenoxyphenyl)butyl]piperazine
CID 171305102
1-[(1R)-1-(5-fluoro-2-methylphenyl)-2-methylbutyl]piperazine
CID 171304510
1-[(1S)-1-(2,4-difluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305031
1-[(1S)-1-(3-fluorophenyl)ethyl]piperazine
CID 51615755
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304379
1-[(1S)-1-(2,6-dimethylphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305273

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(3-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride (CID 171305039) is 1-[(1S)-1-(3-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(3-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride is CCC(C)[C@@H](c1cccc(F)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(3-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride?
The InChIKey is FKRSMNKIMANVQK-SAGBWDNISA-N. The full InChI is InChI=1S/C15H23FN2.2ClH/c1-3-12(2)15(18-9-7-17-8-10-18)13-5-4-6-14(16)11-13;;/h4-6,11-12,15,17H,3,7-10H2,1-2H3;2*1H/t12?,15-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(3-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride?
1-[(1S)-1-(3-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride has a molecular weight of 323.28 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)-1-(3-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171305039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).