6-[(1S)-1-aminoethyl]-2-bromo-3-fluorophenol

C8H9BrFNO — CID 130614162

IUPAC6-[(1S)-1-aminoethyl]-2-bromo-3-fluorophenol
SMILESC[C@H](N)c1ccc(F)c(Br)c1O
InChIInChI=1S/C8H9BrFNO/c1-4(11)5-2-3-6(10)7(9)8(5)12/h2-4,12H,11H2,1H3/t4-/m0/s1
InChIKeyWWLVACJXHWUOFV-BYPYZUCNSA-N
MW234.07 g/mol
LogP2.31
Rot. Bonds1

About 6-[(1S)-1-aminoethyl]-2-bromo-3-fluorophenol

6-[(1S)-1-aminoethyl]-2-bromo-3-fluorophenol (PubChem CID 130614162) has the molecular formula C8H9BrFNO and a molecular weight of 234.07 g/mol. Its IUPAC name is 6-[(1S)-1-aminoethyl]-2-bromo-3-fluorophenol.

Molecular Properties

Compound Name6-[(1S)-1-aminoethyl]-2-bromo-3-fluorophenol
PubChem CID130614162
Molecular FormulaC8H9BrFNO
Molecular Weight234.07 g/mol
Exact Mass232.99
IUPAC Name6-[(1S)-1-aminoethyl]-2-bromo-3-fluorophenol
SMILESC[C@H](N)c1ccc(F)c(Br)c1O
InChIInChI=1S/C8H9BrFNO/c1-4(11)5-2-3-6(10)7(9)8(5)12/h2-4,12H,11H2,1H3/t4-/m0/s1
InChIKeyWWLVACJXHWUOFV-BYPYZUCNSA-N
XLogP2.31
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.07
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[(1R)-1-amino-2,2-dimethylpropyl]-2-bromo-3-fluorophenol
CID 131611189
6-[(1R)-1-aminoethyl]-3-fluoro-2-methylphenol
CID 55274097
6-[(1S)-1-aminoethyl]-2,3-difluorophenol;hydrochloride
CID 171253098
6-[(1R)-1-aminoprop-2-enyl]-2-bromo-3-fluorophenol
CID 130894325
(1S)-1-(2-bromo-3,4-difluorophenyl)ethanamine
CID 103739050
1-(2-bromo-3,4-difluorophenyl)ethanamine
CID 84699199
6-[(1S)-1-aminobut-3-enyl]-2-bromo-3-fluorophenol
CID 130806138
6-[(1R)-1-aminobut-3-enyl]-2-bromo-3-fluorophenol
CID 131211532
methyl (3R)-3-amino-3-(3-bromo-4-fluoro-2-hydroxyphenyl)propanoate
CID 171256964
6-[(R)-amino(cyclobutyl)methyl]-2-bromo-3-fluorophenol;hydrochloride
CID 171256976
2-[(1S)-1-aminoethyl]-4-bromo-6-fluorophenol
CID 130713722
2-[(1R)-1-aminoethyl]-6-bromo-3,5-difluorophenol
CID 131053212

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-aminoethyl]-2-bromo-3-fluorophenol?
The IUPAC name of 6-[(1S)-1-aminoethyl]-2-bromo-3-fluorophenol (CID 130614162) is 6-[(1S)-1-aminoethyl]-2-bromo-3-fluorophenol.
What is the SMILES notation for 6-[(1S)-1-aminoethyl]-2-bromo-3-fluorophenol?
The canonical SMILES for 6-[(1S)-1-aminoethyl]-2-bromo-3-fluorophenol is C[C@H](N)c1ccc(F)c(Br)c1O.
What is the InChIKey of 6-[(1S)-1-aminoethyl]-2-bromo-3-fluorophenol?
The InChIKey is WWLVACJXHWUOFV-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H9BrFNO/c1-4(11)5-2-3-6(10)7(9)8(5)12/h2-4,12H,11H2,1H3/t4-/m0/s1.
What are the key properties of 6-[(1S)-1-aminoethyl]-2-bromo-3-fluorophenol?
6-[(1S)-1-aminoethyl]-2-bromo-3-fluorophenol has a molecular weight of 234.07 g/mol, XLogP of 2.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-aminoethyl]-2-bromo-3-fluorophenol is sourced from PubChem (CID 130614162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).