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

C16H22BrFN2O — CID 171299852

IUPAC3-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-fluorophenol
SMILESOc1c([C@@H](C2CCCC2)N2CCNCC2)ccc(Br)c1F
InChIInChI=1S/C16H22BrFN2O/c17-13-6-5-12(16(21)14(13)18)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
InChIKeyOMAUHNHSVVOLJO-OAHLLOKOSA-N
MW357.27 g/mol
LogP3.43
Rot. Bonds3

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

3-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-fluorophenol (PubChem CID 171299852) has the molecular formula C16H22BrFN2O and a molecular weight of 357.27 g/mol. Its IUPAC name is 3-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-fluorophenol.

Molecular Properties

Compound Name3-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-fluorophenol
PubChem CID171299852
Molecular FormulaC16H22BrFN2O
Molecular Weight357.27 g/mol
Exact Mass356.09
IUPAC Name3-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-fluorophenol
SMILESOc1c([C@@H](C2CCCC2)N2CCNCC2)ccc(Br)c1F
InChIInChI=1S/C16H22BrFN2O/c17-13-6-5-12(16(21)14(13)18)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
InChIKeyOMAUHNHSVVOLJO-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

3-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride
CID 171297376
3-bromo-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride
CID 171297372
2-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171300572
6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2,3-difluorophenol;dihydrochloride
CID 171297572
2-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol
CID 171275973
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol
CID 171286806
3,6-dibromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171300252
2-chloro-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171297813
2-amino-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171298493
1-[(R)-(3-bromo-2-fluorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171289324
1-[(S)-(2-bromo-4-fluorophenyl)-cyclopentylmethyl]piperazine
CID 171163387
1-[(R)-(2-bromo-5-fluorophenyl)-cyclopentylmethyl]piperazine
CID 171169175

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-fluorophenol?
The IUPAC name of 3-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-fluorophenol (CID 171299852) is 3-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-fluorophenol.
What is the SMILES notation for 3-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-fluorophenol?
The canonical SMILES for 3-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-fluorophenol is Oc1c([C@@H](C2CCCC2)N2CCNCC2)ccc(Br)c1F.
What is the InChIKey of 3-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-fluorophenol?
The InChIKey is OMAUHNHSVVOLJO-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H22BrFN2O/c17-13-6-5-12(16(21)14(13)18)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 3-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-fluorophenol?
3-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-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 3-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-fluorophenol is sourced from PubChem (CID 171299852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).