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

C17H27Cl2FN2 — CID 171166423

IUPAC1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]piperazine;hydrochloride
SMILESCCCC(C)[C@@H](c1c(F)ccc(C)c1Cl)N1CCNCC1.Cl
InChIInChI=1S/C17H26ClFN2.ClH/c1-4-5-13(3)17(21-10-8-20-9-11-21)15-14(19)7-6-12(2)16(15)18;/h6-7,13,17,20H,4-5,8-11H2,1-3H3;1H/t13?,17-;/m0./s1
InChIKeyLLEXGQVCBHQNMM-LPQWCSLBSA-N
MW349.32 g/mol
LogP4.59
Rot. Bonds5

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

1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]piperazine;hydrochloride (PubChem CID 171166423) has the molecular formula C17H27Cl2FN2 and a molecular weight of 349.32 g/mol. Its IUPAC name is 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]piperazine;hydrochloride
PubChem CID171166423
Molecular FormulaC17H27Cl2FN2
Molecular Weight349.32 g/mol
Exact Mass348.15
IUPAC Name1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]piperazine;hydrochloride
SMILESCCCC(C)[C@@H](c1c(F)ccc(C)c1Cl)N1CCNCC1.Cl
InChIInChI=1S/C17H26ClFN2.ClH/c1-4-5-13(3)17(21-10-8-20-9-11-21)15-14(19)7-6-12(2)16(15)18;/h6-7,13,17,20H,4-5,8-11H2,1-3H3;1H/t13?,17-;/m0./s1
InChIKeyLLEXGQVCBHQNMM-LPQWCSLBSA-N
XLogP4.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]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-methylpentyl]piperazine
CID 171171865
1-[(1R)-1-(2,3-dichloro-6-fluorophenyl)-2-methylpentyl]piperazine
CID 171173226
1-[(1R)-1-(3-fluoro-4-methylphenyl)-2-methylpentyl]piperazine;hydrochloride
CID 171169689
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)propyl]piperazine;hydrochloride
CID 171166493
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2-methylpentyl]piperazine
CID 171168893
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)ethyl]piperazine
CID 171171913
1-[(1R)-2-methyl-1-(2,4,6-trifluorophenyl)pentyl]piperazine;hydrochloride
CID 171169865
1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-2-methylpentyl]piperazine
CID 171171984
1-[(1R)-1-(2,6-difluoro-3-methylphenyl)butyl]piperazine;hydrochloride
CID 171171970
1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305449
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171166434
1-[(1R)-1-(4-bromo-2,6-difluorophenyl)-2-methylpentyl]piperazine
CID 171170472

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]piperazine;hydrochloride (CID 171166423) is 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]piperazine;hydrochloride is CCCC(C)[C@@H](c1c(F)ccc(C)c1Cl)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]piperazine;hydrochloride?
The InChIKey is LLEXGQVCBHQNMM-LPQWCSLBSA-N. The full InChI is InChI=1S/C17H26ClFN2.ClH/c1-4-5-13(3)17(21-10-8-20-9-11-21)15-14(19)7-6-12(2)16(15)18;/h6-7,13,17,20H,4-5,8-11H2,1-3H3;1H/t13?,17-;/m0./s1.
What are the key properties of 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]piperazine;hydrochloride?
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]piperazine;hydrochloride has a molecular weight of 349.32 g/mol, XLogP of 4.59, 5 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-methylpentyl]piperazine;hydrochloride is sourced from PubChem (CID 171166423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).