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

C14H19ClF4N2 — CID 171180623

IUPAC1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
SMILESCc1ccc(F)c([C@H](CC(F)F)N2CCNCC2)c1F.Cl
InChIInChI=1S/C14H18F4N2.ClH/c1-9-2-3-10(15)13(14(9)18)11(8-12(16)17)20-6-4-19-5-7-20;/h2-3,11-12,19H,4-8H2,1H3;1H/t11-;/m0./s1
InChIKeyZHVTZVHTGLOYLV-MERQFXBCSA-N
MW326.77 g/mol
LogP3.30
Rot. Bonds4

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

1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride (PubChem CID 171180623) has the molecular formula C14H19ClF4N2 and a molecular weight of 326.77 g/mol. Its IUPAC name is 1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
PubChem CID171180623
Molecular FormulaC14H19ClF4N2
Molecular Weight326.77 g/mol
Exact Mass326.12
IUPAC Name1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
SMILESCc1ccc(F)c([C@H](CC(F)F)N2CCNCC2)c1F.Cl
InChIInChI=1S/C14H18F4N2.ClH/c1-9-2-3-10(15)13(14(9)18)11(8-12(16)17)20-6-4-19-5-7-20;/h2-3,11-12,19H,4-8H2,1H3;1H/t11-;/m0./s1
InChIKeyZHVTZVHTGLOYLV-MERQFXBCSA-N
XLogP3.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.77
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171179550
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine
CID 171176160
1-[(1R)-1-(2,6-difluoro-3-methylphenyl)butyl]piperazine;hydrochloride
CID 171171970
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171166538
1-[(1R)-1-(2,6-difluoro-3-methylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171293015
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)pentyl]piperazine;hydrochloride
CID 171166670
1-[(1R)-1-(2,6-difluoro-3-methylphenyl)pent-4-enyl]piperazine
CID 171293030
1-[(1R)-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171290288
1-[(1S)-1-(2,6-difluoro-3-methoxyphenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171167759
1-[(1R)-2-fluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride
CID 171277668
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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride (CID 171180623) is 1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride is Cc1ccc(F)c([C@H](CC(F)F)N2CCNCC2)c1F.Cl.
What is the InChIKey of 1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride?
The InChIKey is ZHVTZVHTGLOYLV-MERQFXBCSA-N. The full InChI is InChI=1S/C14H18F4N2.ClH/c1-9-2-3-10(15)13(14(9)18)11(8-12(16)17)20-6-4-19-5-7-20;/h2-3,11-12,19H,4-8H2,1H3;1H/t11-;/m0./s1.
What are the key properties of 1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride?
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride has a molecular weight of 326.77 g/mol, XLogP of 3.30, 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)-3,3-difluoropropyl]piperazine;hydrochloride is sourced from PubChem (CID 171180623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).