2-bromo-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol

C12H16BrFN2O — CID 171181780

IUPAC2-bromo-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
SMILESOc1c(Br)cccc1[C@@H](CF)N1CCNCC1
InChIInChI=1S/C12H16BrFN2O/c13-10-3-1-2-9(12(10)17)11(8-14)16-6-4-15-5-7-16/h1-3,11,15,17H,4-8H2/t11-/m1/s1
InChIKeyYNWVWTMVEUDMAC-LLVKDONJSA-N
MW303.17 g/mol
LogP2.07
Rot. Bonds3

About 2-bromo-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol

2-bromo-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol (PubChem CID 171181780) has the molecular formula C12H16BrFN2O and a molecular weight of 303.17 g/mol. Its IUPAC name is 2-bromo-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
PubChem CID171181780
Molecular FormulaC12H16BrFN2O
Molecular Weight303.17 g/mol
Exact Mass302.04
IUPAC Name2-bromo-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
SMILESOc1c(Br)cccc1[C@@H](CF)N1CCNCC1
InChIInChI=1S/C12H16BrFN2O/c13-10-3-1-2-9(12(10)17)11(8-14)16-6-4-15-5-7-16/h1-3,11,15,17H,4-8H2/t11-/m1/s1
InChIKeyYNWVWTMVEUDMAC-LLVKDONJSA-N
XLogP2.07
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 52.07
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-bromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171303524
2-bromo-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171163741
1-[(1R)-1-(2-bromophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171182257
2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171182500
2-bromo-6-[(1S)-1-piperazin-1-ylethyl]phenol
CID 131473200
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-(trifluoromethoxy)phenol
CID 171301804
2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-(trifluoromethoxy)phenol
CID 171299324
2-bromo-4-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171298165
2-bromo-4-chloro-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171300644
4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol
CID 171181715
4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol;hydrochloride
CID 171181716
2-bromo-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171288588

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol?
The IUPAC name of 2-bromo-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol (CID 171181780) is 2-bromo-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol.
What is the SMILES notation for 2-bromo-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol?
The canonical SMILES for 2-bromo-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol is Oc1c(Br)cccc1[C@@H](CF)N1CCNCC1.
What is the InChIKey of 2-bromo-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol?
The InChIKey is YNWVWTMVEUDMAC-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16BrFN2O/c13-10-3-1-2-9(12(10)17)11(8-14)16-6-4-15-5-7-16/h1-3,11,15,17H,4-8H2/t11-/m1/s1.
What are the key properties of 2-bromo-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol?
2-bromo-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol has a molecular weight of 303.17 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol is sourced from PubChem (CID 171181780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).