(4S)-4-(6-chloro-2-fluoro-3-methylphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride

C15H23Cl2FN2O — CID 171174652

IUPAC(4S)-4-(6-chloro-2-fluoro-3-methylphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
SMILESCc1ccc(Cl)c([C@H](CCCO)N2CCNCC2)c1F.Cl
InChIInChI=1S/C15H22ClFN2O.ClH/c1-11-4-5-12(16)14(15(11)17)13(3-2-10-20)19-8-6-18-7-9-19;/h4-5,13,18,20H,2-3,6-10H2,1H3;1H/t13-;/m0./s1
InChIKeyUVLIRVJYHLRWFO-ZOWNYOTGSA-N
MW337.27 g/mol
LogP2.93
Rot. Bonds5

About (4S)-4-(6-chloro-2-fluoro-3-methylphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride

(4S)-4-(6-chloro-2-fluoro-3-methylphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride (PubChem CID 171174652) has the molecular formula C15H23Cl2FN2O and a molecular weight of 337.27 g/mol. Its IUPAC name is (4S)-4-(6-chloro-2-fluoro-3-methylphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride.

Molecular Properties

Compound Name(4S)-4-(6-chloro-2-fluoro-3-methylphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
PubChem CID171174652
Molecular FormulaC15H23Cl2FN2O
Molecular Weight337.27 g/mol
Exact Mass336.12
IUPAC Name(4S)-4-(6-chloro-2-fluoro-3-methylphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
SMILESCc1ccc(Cl)c([C@H](CCCO)N2CCNCC2)c1F.Cl
InChIInChI=1S/C15H22ClFN2O.ClH/c1-11-4-5-12(16)14(15(11)17)13(3-2-10-20)19-8-6-18-7-9-19;/h4-5,13,18,20H,2-3,6-10H2,1H3;1H/t13-;/m0./s1
InChIKeyUVLIRVJYHLRWFO-ZOWNYOTGSA-N
XLogP2.93
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4S)-4-(6-chloro-2-fluoro-3-methylphenyl)-4-piperazin-1-ylbutan-1-ol;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-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171292553
(3R)-3-(6-chloro-2-fluoro-3-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306948
(4R)-4-(2-chloro-5-fluorophenyl)-4-piperazin-1-ylbutan-1-ol
CID 171173625
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)pentyl]piperazine;hydrochloride
CID 171166670
(3S)-3-(3-chloro-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174588
1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)propyl]piperazine;hydrochloride
CID 171167530
(4R)-4-(4-fluoro-3-methylphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171173568
(4S)-4-(3-bromo-2,6-difluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171174419
1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)propyl]piperazine
CID 171167529
(3S)-3-(2,3-difluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174730
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171296409
1-[(1R)-1-(2,6-difluoro-3-methylphenyl)butyl]piperazine;hydrochloride
CID 171171970

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(6-chloro-2-fluoro-3-methylphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride?
The IUPAC name of (4S)-4-(6-chloro-2-fluoro-3-methylphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride (CID 171174652) is (4S)-4-(6-chloro-2-fluoro-3-methylphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride.
What is the SMILES notation for (4S)-4-(6-chloro-2-fluoro-3-methylphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride?
The canonical SMILES for (4S)-4-(6-chloro-2-fluoro-3-methylphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride is Cc1ccc(Cl)c([C@H](CCCO)N2CCNCC2)c1F.Cl.
What is the InChIKey of (4S)-4-(6-chloro-2-fluoro-3-methylphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride?
The InChIKey is UVLIRVJYHLRWFO-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H22ClFN2O.ClH/c1-11-4-5-12(16)14(15(11)17)13(3-2-10-20)19-8-6-18-7-9-19;/h4-5,13,18,20H,2-3,6-10H2,1H3;1H/t13-;/m0./s1.
What are the key properties of (4S)-4-(6-chloro-2-fluoro-3-methylphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride?
(4S)-4-(6-chloro-2-fluoro-3-methylphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride has a molecular weight of 337.27 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(6-chloro-2-fluoro-3-methylphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride is sourced from PubChem (CID 171174652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).