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

C16H25ClF2N2 — CID 171166690

IUPAC1-[(1S)-1-(2,3-difluoro-4-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
SMILESCc1ccc([C@@H](N2CCNCC2)C(C)(C)C)c(F)c1F.Cl
InChIInChI=1S/C16H24F2N2.ClH/c1-11-5-6-12(14(18)13(11)17)15(16(2,3)4)20-9-7-19-8-10-20;/h5-6,15,19H,7-10H2,1-4H3;1H/t15-;/m1./s1
InChIKeyJDYUBQFUZLCLAA-XFULWGLBSA-N
MW318.84 g/mol
LogP3.69
Rot. Bonds2

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

1-[(1S)-1-(2,3-difluoro-4-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride (PubChem CID 171166690) has the molecular formula C16H25ClF2N2 and a molecular weight of 318.84 g/mol. Its IUPAC name is 1-[(1S)-1-(2,3-difluoro-4-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2,3-difluoro-4-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
PubChem CID171166690
Molecular FormulaC16H25ClF2N2
Molecular Weight318.84 g/mol
Exact Mass318.17
IUPAC Name1-[(1S)-1-(2,3-difluoro-4-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
SMILESCc1ccc([C@@H](N2CCNCC2)C(C)(C)C)c(F)c1F.Cl
InChIInChI=1S/C16H24F2N2.ClH/c1-11-5-6-12(14(18)13(11)17)15(16(2,3)4)20-9-7-19-8-10-20;/h5-6,15,19H,7-10H2,1-4H3;1H/t15-;/m1./s1
InChIKeyJDYUBQFUZLCLAA-XFULWGLBSA-N
XLogP3.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.84
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(2,3-difluoro-4-methylphenyl)-2,2-dimethylpropyl]piperazine
CID 171166689
1-[(1S)-1-(4-fluoro-2-methylphenyl)-2,2-dimethylpropyl]piperazine
CID 171163582
1-[(1S)-1-(2,3-difluoro-4-methylphenyl)ethyl]piperazine;hydrochloride
CID 171166576
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-2,2-dimethylpropyl]piperazine
CID 171166562
1-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171291887
1-[(1S)-1-(2-fluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171273226
2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol;hydrochloride
CID 171168266
1-[(1S)-2,2-dimethyl-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171280381
1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-2-fluoroethyl]piperazine
CID 171182650
1-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171279072
1-[(1R)-1-(4-methoxy-2-methylphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171295252
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171164807

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,3-difluoro-4-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(2,3-difluoro-4-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride (CID 171166690) is 1-[(1S)-1-(2,3-difluoro-4-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2,3-difluoro-4-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(2,3-difluoro-4-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride is Cc1ccc([C@@H](N2CCNCC2)C(C)(C)C)c(F)c1F.Cl.
What is the InChIKey of 1-[(1S)-1-(2,3-difluoro-4-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride?
The InChIKey is JDYUBQFUZLCLAA-XFULWGLBSA-N. The full InChI is InChI=1S/C16H24F2N2.ClH/c1-11-5-6-12(14(18)13(11)17)15(16(2,3)4)20-9-7-19-8-10-20;/h5-6,15,19H,7-10H2,1-4H3;1H/t15-;/m1./s1.
What are the key properties of 1-[(1S)-1-(2,3-difluoro-4-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride?
1-[(1S)-1-(2,3-difluoro-4-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride has a molecular weight of 318.84 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,3-difluoro-4-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride is sourced from PubChem (CID 171166690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).