2-bromo-4-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol

C16H22BrFN2O2 — CID 171300618

IUPAC2-bromo-4-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
SMILESOc1c(Br)cc(F)cc1[C@@H](C1CCOCC1)N1CCNCC1
InChIInChI=1S/C16H22BrFN2O2/c17-14-10-12(18)9-13(16(14)21)15(11-1-7-22-8-2-11)20-5-3-19-4-6-20/h9-11,15,19,21H,1-8H2/t15-/m1/s1
InChIKeyAKFUEDXWHIOMAV-OAHLLOKOSA-N
MW373.27 g/mol
LogP2.67
Rot. Bonds3

About 2-bromo-4-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol

2-bromo-4-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol (PubChem CID 171300618) has the molecular formula C16H22BrFN2O2 and a molecular weight of 373.27 g/mol. Its IUPAC name is 2-bromo-4-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
PubChem CID171300618
Molecular FormulaC16H22BrFN2O2
Molecular Weight373.27 g/mol
Exact Mass372.08
IUPAC Name2-bromo-4-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
SMILESOc1c(Br)cc(F)cc1[C@@H](C1CCOCC1)N1CCNCC1
InChIInChI=1S/C16H22BrFN2O2/c17-14-10-12(18)9-13(16(14)21)15(11-1-7-22-8-2-11)20-5-3-19-4-6-20/h9-11,15,19,21H,1-8H2/t15-/m1/s1
InChIKeyAKFUEDXWHIOMAV-OAHLLOKOSA-N
XLogP2.67
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol
CID 171300614
2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171284788
2-amino-4-fluoro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171298379
2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171301218
2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171301219
2-bromo-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171282331
4-bromo-3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171289192
4-bromo-2-chloro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171297739
2-fluoro-4-methyl-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171298220
1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine
CID 171289452
1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171289453
5-bromo-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171277427

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The IUPAC name of 2-bromo-4-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol (CID 171300618) is 2-bromo-4-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol.
What is the SMILES notation for 2-bromo-4-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The canonical SMILES for 2-bromo-4-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol is Oc1c(Br)cc(F)cc1[C@@H](C1CCOCC1)N1CCNCC1.
What is the InChIKey of 2-bromo-4-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The InChIKey is AKFUEDXWHIOMAV-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H22BrFN2O2/c17-14-10-12(18)9-13(16(14)21)15(11-1-7-22-8-2-11)20-5-3-19-4-6-20/h9-11,15,19,21H,1-8H2/t15-/m1/s1.
What are the key properties of 2-bromo-4-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
2-bromo-4-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol has a molecular weight of 373.27 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol is sourced from PubChem (CID 171300618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).