2-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol

C16H22BrFN2O — CID 171300572

IUPAC2-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
SMILESOc1c([C@@H](C2CCCC2)N2CCNCC2)ccc(F)c1Br
InChIInChI=1S/C16H22BrFN2O/c17-14-13(18)6-5-12(16(14)21)15(11-3-1-2-4-11)20-9-7-19-8-10-20/h5-6,11,15,19,21H,1-4,7-10H2/t15-/m1/s1
InChIKeyIIEFGMFAPZGDOY-OAHLLOKOSA-N
MW357.27 g/mol
LogP3.43
Rot. Bonds3

About 2-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol

2-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol (PubChem CID 171300572) has the molecular formula C16H22BrFN2O and a molecular weight of 357.27 g/mol. Its IUPAC name is 2-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol.

Molecular Properties

Compound Name2-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
PubChem CID171300572
Molecular FormulaC16H22BrFN2O
Molecular Weight357.27 g/mol
Exact Mass356.09
IUPAC Name2-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
SMILESOc1c([C@@H](C2CCCC2)N2CCNCC2)ccc(F)c1Br
InChIInChI=1S/C16H22BrFN2O/c17-14-13(18)6-5-12(16(14)21)15(11-3-1-2-4-11)20-9-7-19-8-10-20/h5-6,11,15,19,21H,1-4,7-10H2/t15-/m1/s1
InChIKeyIIEFGMFAPZGDOY-OAHLLOKOSA-N
XLogP3.43
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 53.43
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-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171297813
3-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-fluorophenol
CID 171299852
2-amino-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171298493
2-bromo-3-chloro-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171300773
6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2,3-difluorophenol;dihydrochloride
CID 171297572
3-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride
CID 171297376
2-chloro-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride
CID 171300291
3-bromo-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride
CID 171297372
2-chloro-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride
CID 171297812
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-fluorophenol
CID 171168242
3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluoro-2-hydroxybenzonitrile
CID 171299770
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol
CID 171286806

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol?
The IUPAC name of 2-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol (CID 171300572) is 2-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol.
What is the SMILES notation for 2-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol?
The canonical SMILES for 2-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol is Oc1c([C@@H](C2CCCC2)N2CCNCC2)ccc(F)c1Br.
What is the InChIKey of 2-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol?
The InChIKey is IIEFGMFAPZGDOY-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H22BrFN2O/c17-14-13(18)6-5-12(16(14)21)15(11-3-1-2-4-11)20-9-7-19-8-10-20/h5-6,11,15,19,21H,1-4,7-10H2/t15-/m1/s1.
What are the key properties of 2-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol?
2-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol has a molecular weight of 357.27 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol is sourced from PubChem (CID 171300572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).