1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride

C16H25Cl2FN2 — CID 171166459

IUPAC1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
SMILESCc1ccc(F)c([C@@H](N2CCNCC2)C(C)(C)C)c1Cl.Cl
InChIInChI=1S/C16H24ClFN2.ClH/c1-11-5-6-12(18)13(14(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
InChIKeyKFFXMPRTDHQXRL-XFULWGLBSA-N
MW335.29 g/mol
LogP4.20
Rot. Bonds2

About 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride

1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride (PubChem CID 171166459) has the molecular formula C16H25Cl2FN2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
PubChem CID171166459
Molecular FormulaC16H25Cl2FN2
Molecular Weight335.29 g/mol
Exact Mass334.14
IUPAC Name1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
SMILESCc1ccc(F)c([C@@H](N2CCNCC2)C(C)(C)C)c1Cl.Cl
InChIInChI=1S/C16H24ClFN2.ClH/c1-11-5-6-12(18)13(14(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
InChIKeyKFFXMPRTDHQXRL-XFULWGLBSA-N
XLogP4.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171280200
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-2,2-dimethylpropyl]piperazine
CID 171171613
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-2,2-dimethylpropyl]piperazine
CID 171166562
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,6-difluorophenol;dihydrochloride
CID 171297630
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)ethyl]piperazine
CID 171171913
1-[(1S)-1-(2-chloro-6-fluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171274073
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)propyl]piperazine;hydrochloride
CID 171166493
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171164728
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171277709
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171166434
1-[(1R)-2,2-dimethyl-1-(2,3,6-trichlorophenyl)propyl]piperazine;dihydrochloride
CID 171294626
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)but-3-enyl]piperazine;hydrochloride
CID 171166503

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride (CID 171166459) is 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride is Cc1ccc(F)c([C@@H](N2CCNCC2)C(C)(C)C)c1Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride?
The InChIKey is KFFXMPRTDHQXRL-XFULWGLBSA-N. The full InChI is InChI=1S/C16H24ClFN2.ClH/c1-11-5-6-12(18)13(14(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-chloro-6-fluoro-3-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride?
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride has a molecular weight of 335.29 g/mol, XLogP of 4.20, 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-chloro-6-fluoro-3-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride is sourced from PubChem (CID 171166459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).