2-[(1S)-1-aminoethyl]-4-bromo-6-fluorophenol

C8H9BrFNO — CID 130713722

IUPAC2-[(1S)-1-aminoethyl]-4-bromo-6-fluorophenol
SMILESC[C@H](N)c1cc(Br)cc(F)c1O
InChIInChI=1S/C8H9BrFNO/c1-4(11)6-2-5(9)3-7(10)8(6)12/h2-4,12H,11H2,1H3/t4-/m0/s1
InChIKeyXGZIRNNJAJNUPT-BYPYZUCNSA-N
MW234.07 g/mol
LogP2.31
Rot. Bonds1

About 2-[(1S)-1-aminoethyl]-4-bromo-6-fluorophenol

2-[(1S)-1-aminoethyl]-4-bromo-6-fluorophenol (PubChem CID 130713722) has the molecular formula C8H9BrFNO and a molecular weight of 234.07 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-4-bromo-6-fluorophenol.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-4-bromo-6-fluorophenol
PubChem CID130713722
Molecular FormulaC8H9BrFNO
Molecular Weight234.07 g/mol
Exact Mass232.99
IUPAC Name2-[(1S)-1-aminoethyl]-4-bromo-6-fluorophenol
SMILESC[C@H](N)c1cc(Br)cc(F)c1O
InChIInChI=1S/C8H9BrFNO/c1-4(11)6-2-5(9)3-7(10)8(6)12/h2-4,12H,11H2,1H3/t4-/m0/s1
InChIKeyXGZIRNNJAJNUPT-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

2-(1-aminopropan-2-yl)-4-bromo-6-fluorophenol
CID 83900254
2-[(1S)-1-aminoethyl]-4,6-difluorophenol
CID 55255860
2-[(1R)-1-aminoethyl]-4,6-difluorophenol
CID 130688365
2-[(1R)-1-amino-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride
CID 171256747
2-[(1R)-1-aminoethyl]-4-bromo-6-methylphenol
CID 130722387
2-[(1S)-1-amino-2-hydroxyethyl]-4-bromo-6-fluorophenol
CID 66515526
2-[(1S)-1-aminoethyl]-4-bromo-6-methylphenol;hydrochloride
CID 171253771
(2R)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetic acid
CID 130691393
2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetic acid
CID 77129596
methyl (2R)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetate
CID 131264522
2-[(R)-amino(cyclopropyl)methyl]-4-bromo-6-fluorophenol
CID 130715689
2-[(1S)-1-aminoethyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride
CID 171255621

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-4-bromo-6-fluorophenol?
The IUPAC name of 2-[(1S)-1-aminoethyl]-4-bromo-6-fluorophenol (CID 130713722) is 2-[(1S)-1-aminoethyl]-4-bromo-6-fluorophenol.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-4-bromo-6-fluorophenol?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-4-bromo-6-fluorophenol is C[C@H](N)c1cc(Br)cc(F)c1O.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-4-bromo-6-fluorophenol?
The InChIKey is XGZIRNNJAJNUPT-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H9BrFNO/c1-4(11)6-2-5(9)3-7(10)8(6)12/h2-4,12H,11H2,1H3/t4-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-4-bromo-6-fluorophenol?
2-[(1S)-1-aminoethyl]-4-bromo-6-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 2-[(1S)-1-aminoethyl]-4-bromo-6-fluorophenol is sourced from PubChem (CID 130713722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).