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

C15H22BrCl2FN2O — CID 171297372

IUPAC3-bromo-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride
SMILESCl.Cl.Oc1c([C@H](C2CCC2)N2CCNCC2)ccc(Br)c1F
InChIInChI=1S/C15H20BrFN2O.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
InChIKeyRLGJOOHSHKIROV-UTLKBRERSA-N
MW416.16 g/mol
LogP3.88
Rot. Bonds3

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

3-bromo-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride (PubChem CID 171297372) has the molecular formula C15H22BrCl2FN2O and a molecular weight of 416.16 g/mol. Its IUPAC name is 3-bromo-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride.

Molecular Properties

Compound Name3-bromo-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride
PubChem CID171297372
Molecular FormulaC15H22BrCl2FN2O
Molecular Weight416.16 g/mol
Exact Mass414.03
IUPAC Name3-bromo-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride
SMILESCl.Cl.Oc1c([C@H](C2CCC2)N2CCNCC2)ccc(Br)c1F
InChIInChI=1S/C15H20BrFN2O.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
InChIKeyRLGJOOHSHKIROV-UTLKBRERSA-N
XLogP3.88
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.16
LogP ≤ 53.88
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

3-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride
CID 171297376
3-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-fluorophenol
CID 171299852
6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2,3-difluorophenol;dihydrochloride
CID 171297572
2-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171300572
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
1-[(R)-(3-bromo-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
CID 171176169
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol;hydrochloride
CID 171175033
1-[(R)-(3-bromo-2-fluorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171289324
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol
CID 171175032
2-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol
CID 171275973
1-[(S)-cyclobutyl-(2,3,4-trifluorophenyl)methyl]piperazine;hydrochloride
CID 171179692

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride?
The IUPAC name of 3-bromo-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride (CID 171297372) is 3-bromo-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride.
What is the SMILES notation for 3-bromo-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride?
The canonical SMILES for 3-bromo-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride is Cl.Cl.Oc1c([C@H](C2CCC2)N2CCNCC2)ccc(Br)c1F.
What is the InChIKey of 3-bromo-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride?
The InChIKey is RLGJOOHSHKIROV-UTLKBRERSA-N. The full InChI is InChI=1S/C15H20BrFN2O.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 3-bromo-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride?
3-bromo-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride has a molecular weight of 416.16 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride is sourced from PubChem (CID 171297372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).