1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride

C15H20ClF5N2 — CID 171166538

IUPAC1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
SMILESCc1ccc(F)c([C@H](CCC(F)(F)F)N2CCNCC2)c1F.Cl
InChIInChI=1S/C15H19F5N2.ClH/c1-10-2-3-11(16)13(14(10)17)12(4-5-15(18,19)20)22-8-6-21-7-9-22;/h2-3,12,21H,4-9H2,1H3;1H/t12-;/m0./s1
InChIKeySSEKQFKZDXHPCD-YDALLXLXSA-N
MW358.78 g/mol
LogP3.98
Rot. Bonds4

About 1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride

1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride (PubChem CID 171166538) has the molecular formula C15H20ClF5N2 and a molecular weight of 358.78 g/mol. Its IUPAC name is 1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
PubChem CID171166538
Molecular FormulaC15H20ClF5N2
Molecular Weight358.78 g/mol
Exact Mass358.12
IUPAC Name1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
SMILESCc1ccc(F)c([C@H](CCC(F)(F)F)N2CCNCC2)c1F.Cl
InChIInChI=1S/C15H19F5N2.ClH/c1-10-2-3-11(16)13(14(10)17)12(4-5-15(18,19)20)22-8-6-21-7-9-22;/h2-3,12,21H,4-9H2,1H3;1H/t12-;/m0./s1
InChIKeySSEKQFKZDXHPCD-YDALLXLXSA-N
XLogP3.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(2,6-difluoro-3-methylphenyl)butyl]piperazine;hydrochloride
CID 171171970
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171166434
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)pentyl]piperazine;hydrochloride
CID 171166670
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171180623
1-[(1R)-3,3,3-trifluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171303664
1-[(1R)-1-(2,6-difluoro-3-methylphenyl)pent-4-enyl]piperazine
CID 171293030
1-[(1R)-1-(2,6-difluoro-3-methylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171293015
1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171171999
1-[(1R)-1-(2,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171173102
1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)butyl]piperazine;dihydrochloride
CID 171302665
1-[(1R)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;hydrochloride
CID 171170090
1-[(1S)-4,4,4-trifluoro-1-(2-fluoro-6-methoxyphenyl)butyl]piperazine;hydrochloride
CID 171166860

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride (CID 171166538) is 1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride is Cc1ccc(F)c([C@H](CCC(F)(F)F)N2CCNCC2)c1F.Cl.
What is the InChIKey of 1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
The InChIKey is SSEKQFKZDXHPCD-YDALLXLXSA-N. The full InChI is InChI=1S/C15H19F5N2.ClH/c1-10-2-3-11(16)13(14(10)17)12(4-5-15(18,19)20)22-8-6-21-7-9-22;/h2-3,12,21H,4-9H2,1H3;1H/t12-;/m0./s1.
What are the key properties of 1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride has a molecular weight of 358.78 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride is sourced from PubChem (CID 171166538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).