2-(1-aminoethyl)-4-bromo-3-fluorophenol

C8H9BrFNO — CID 84697321

IUPAC2-(1-aminoethyl)-4-bromo-3-fluorophenol
SMILESCC(N)c1c(O)ccc(Br)c1F
InChIInChI=1S/C8H9BrFNO/c1-4(11)7-6(12)3-2-5(9)8(7)10/h2-4,12H,11H2,1H3
InChIKeyCXIFMEFSJHPZFU-UHFFFAOYSA-N
MW234.07 g/mol
LogP2.31
Rot. Bonds1

About 2-(1-aminoethyl)-4-bromo-3-fluorophenol

2-(1-aminoethyl)-4-bromo-3-fluorophenol (PubChem CID 84697321) has the molecular formula C8H9BrFNO and a molecular weight of 234.07 g/mol. Its IUPAC name is 2-(1-aminoethyl)-4-bromo-3-fluorophenol.

Molecular Properties

Compound Name2-(1-aminoethyl)-4-bromo-3-fluorophenol
PubChem CID84697321
Molecular FormulaC8H9BrFNO
Molecular Weight234.07 g/mol
Exact Mass232.99
IUPAC Name2-(1-aminoethyl)-4-bromo-3-fluorophenol
SMILESCC(N)c1c(O)ccc(Br)c1F
InChIInChI=1S/C8H9BrFNO/c1-4(11)7-6(12)3-2-5(9)8(7)10/h2-4,12H,11H2,1H3
InChIKeyCXIFMEFSJHPZFU-UHFFFAOYSA-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-aminoethyl)-3,4-difluorophenol
CID 84654585
2-(1-aminoethyl)-4-bromo-3-methylphenol
CID 84693263
2-[(1R)-1-aminoethyl]-3-bromo-6-fluorophenol
CID 130885199
(1S)-1-amino-1-(3-bromo-2,6-difluorophenyl)propan-2-ol
CID 130612106
2-(3-bromo-2-fluoro-6-hydroxyphenyl)butanoic acid
CID 84811131
(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171268152
6-amino-2-[(1R)-1-aminoethyl]-3-bromophenol;hydrochloride
CID 171256402
2-amino-1-(4-bromo-2,3-difluorophenyl)propan-1-ol
CID 164658455
1-(6-bromo-2-chloro-3-fluorophenyl)ethanamine
CID 130002531
(1R)-1-(3-bromo-2,6-difluorophenyl)-4-methylpentan-1-amine
CID 171205160
(3R)-3-amino-3-(3,6-dibromo-2-fluorophenyl)propan-1-ol
CID 130804227
2-(3-bromo-2,6-difluorophenyl)propan-1-amine
CID 106943854

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-4-bromo-3-fluorophenol?
The IUPAC name of 2-(1-aminoethyl)-4-bromo-3-fluorophenol (CID 84697321) is 2-(1-aminoethyl)-4-bromo-3-fluorophenol.
What is the SMILES notation for 2-(1-aminoethyl)-4-bromo-3-fluorophenol?
The canonical SMILES for 2-(1-aminoethyl)-4-bromo-3-fluorophenol is CC(N)c1c(O)ccc(Br)c1F.
What is the InChIKey of 2-(1-aminoethyl)-4-bromo-3-fluorophenol?
The InChIKey is CXIFMEFSJHPZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrFNO/c1-4(11)7-6(12)3-2-5(9)8(7)10/h2-4,12H,11H2,1H3.
What are the key properties of 2-(1-aminoethyl)-4-bromo-3-fluorophenol?
2-(1-aminoethyl)-4-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 2-(1-aminoethyl)-4-bromo-3-fluorophenol is sourced from PubChem (CID 84697321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).