6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2,3-difluorophenol;dihydrochloride

C15H22Cl2F2N2O — CID 171297572

IUPAC6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2,3-difluorophenol;dihydrochloride
SMILESCl.Cl.Oc1c([C@H](C2CCC2)N2CCNCC2)ccc(F)c1F
InChIInChI=1S/C15H20F2N2O.2ClH/c16-12-5-4-11(15(20)13(12)17)14(10-2-1-3-10)19-8-6-18-7-9-19;;/h4-5,10,14,18,20H,1-3,6-9H2;2*1H/t14-;;/m0../s1
InChIKeyLMRWRVRPPMVLMC-UTLKBRERSA-N
MW355.26 g/mol
LogP3.26
Rot. Bonds3

About 6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2,3-difluorophenol;dihydrochloride

6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2,3-difluorophenol;dihydrochloride (PubChem CID 171297572) has the molecular formula C15H22Cl2F2N2O and a molecular weight of 355.26 g/mol. Its IUPAC name is 6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2,3-difluorophenol;dihydrochloride.

Molecular Properties

Compound Name6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2,3-difluorophenol;dihydrochloride
PubChem CID171297572
Molecular FormulaC15H22Cl2F2N2O
Molecular Weight355.26 g/mol
Exact Mass354.11
IUPAC Name6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2,3-difluorophenol;dihydrochloride
SMILESCl.Cl.Oc1c([C@H](C2CCC2)N2CCNCC2)ccc(F)c1F
InChIInChI=1S/C15H20F2N2O.2ClH/c16-12-5-4-11(15(20)13(12)17)14(10-2-1-3-10)19-8-6-18-7-9-19;;/h4-5,10,14,18,20H,1-3,6-9H2;2*1H/t14-;;/m0../s1
InChIKeyLMRWRVRPPMVLMC-UTLKBRERSA-N
XLogP3.26
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2,3-difluorophenol;dihydrochloride 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-[(S)-cyclobutyl-(2,3,4-trifluorophenyl)methyl]piperazine;hydrochloride
CID 171179692
3-bromo-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride
CID 171297372
2-chloro-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride
CID 171300291
2-chloro-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride
CID 171297812
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol;hydrochloride
CID 171175033
1-[(S)-cyclohexyl-(2,3,4-trifluorophenyl)methyl]piperazine;hydrochloride
CID 171164946
3-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride
CID 171297376
3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluoro-2-hydroxybenzonitrile
CID 171299770
1-[(S)-cyclopentyl-(2,3,4-trifluorophenyl)methyl]piperazine
CID 171164909
2-amino-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171298493
2-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171300572
3-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-fluorophenol
CID 171299852

Frequently Asked Questions

What is the IUPAC name of 6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2,3-difluorophenol;dihydrochloride?
The IUPAC name of 6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2,3-difluorophenol;dihydrochloride (CID 171297572) is 6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2,3-difluorophenol;dihydrochloride.
What is the SMILES notation for 6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2,3-difluorophenol;dihydrochloride?
The canonical SMILES for 6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2,3-difluorophenol;dihydrochloride is Cl.Cl.Oc1c([C@H](C2CCC2)N2CCNCC2)ccc(F)c1F.
What is the InChIKey of 6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2,3-difluorophenol;dihydrochloride?
The InChIKey is LMRWRVRPPMVLMC-UTLKBRERSA-N. The full InChI is InChI=1S/C15H20F2N2O.2ClH/c16-12-5-4-11(15(20)13(12)17)14(10-2-1-3-10)19-8-6-18-7-9-19;;/h4-5,10,14,18,20H,1-3,6-9H2;2*1H/t14-;;/m0../s1.
What are the key properties of 6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2,3-difluorophenol;dihydrochloride?
6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2,3-difluorophenol;dihydrochloride has a molecular weight of 355.26 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2,3-difluorophenol;dihydrochloride is sourced from PubChem (CID 171297572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).