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

C15H22Cl3FN2O — CID 171297812

IUPAC2-chloro-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride
SMILESCl.Cl.Oc1c([C@H](C2CCC2)N2CCNCC2)ccc(F)c1Cl
InChIInChI=1S/C15H20ClFN2O.2ClH/c16-13-12(17)5-4-11(15(13)20)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
InChIKeyTXPSMXNSUQDWMH-UTLKBRERSA-N
MW371.71 g/mol
LogP3.77
Rot. Bonds3

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

2-chloro-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride (PubChem CID 171297812) has the molecular formula C15H22Cl3FN2O and a molecular weight of 371.71 g/mol. Its IUPAC name is 2-chloro-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride.

Molecular Properties

Compound Name2-chloro-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride
PubChem CID171297812
Molecular FormulaC15H22Cl3FN2O
Molecular Weight371.71 g/mol
Exact Mass370.08
IUPAC Name2-chloro-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride
SMILESCl.Cl.Oc1c([C@H](C2CCC2)N2CCNCC2)ccc(F)c1Cl
InChIInChI=1S/C15H20ClFN2O.2ClH/c16-13-12(17)5-4-11(15(13)20)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
InChIKeyTXPSMXNSUQDWMH-UTLKBRERSA-N
XLogP3.77
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.71
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride
CID 171300291
2-chloro-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171297813
2-chloro-3-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171300298
6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2,3-difluorophenol;dihydrochloride
CID 171297572
1-[(R)-(4-chloro-2-fluorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171288701
1-[(S)-(4-chloro-2-fluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
CID 171179117
2,3-dichloro-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol
CID 171298455
2,3-dichloro-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]phenol
CID 171300934
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol;hydrochloride
CID 171175033
3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluoro-2-hydroxybenzonitrile
CID 171299770
2-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171300572
2-amino-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171298493

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride?
The IUPAC name of 2-chloro-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride (CID 171297812) is 2-chloro-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride.
What is the SMILES notation for 2-chloro-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride?
The canonical SMILES for 2-chloro-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride is Cl.Cl.Oc1c([C@H](C2CCC2)N2CCNCC2)ccc(F)c1Cl.
What is the InChIKey of 2-chloro-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride?
The InChIKey is TXPSMXNSUQDWMH-UTLKBRERSA-N. The full InChI is InChI=1S/C15H20ClFN2O.2ClH/c16-13-12(17)5-4-11(15(13)20)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 2-chloro-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride?
2-chloro-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride has a molecular weight of 371.71 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride is sourced from PubChem (CID 171297812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).