(1S)-1-amino-1-(3-bromo-2-fluorophenyl)ethanol

C8H9BrFNO — CID 172710199

IUPAC(1S)-1-amino-1-(3-bromo-2-fluorophenyl)ethanol
SMILESC[C@](N)(O)c1cccc(Br)c1F
InChIInChI=1S/C8H9BrFNO/c1-8(11,12)5-3-2-4-6(9)7(5)10/h2-4,12H,11H2,1H3/t8-/m0/s1
InChIKeyFDKXPFMTVQTUIE-QMMMGPOBSA-N
MW234.07 g/mol
LogP1.71
Rot. Bonds1

About (1S)-1-amino-1-(3-bromo-2-fluorophenyl)ethanol

(1S)-1-amino-1-(3-bromo-2-fluorophenyl)ethanol (PubChem CID 172710199) has the molecular formula C8H9BrFNO and a molecular weight of 234.07 g/mol. Its IUPAC name is (1S)-1-amino-1-(3-bromo-2-fluorophenyl)ethanol.

Molecular Properties

Compound Name(1S)-1-amino-1-(3-bromo-2-fluorophenyl)ethanol
PubChem CID172710199
Molecular FormulaC8H9BrFNO
Molecular Weight234.07 g/mol
Exact Mass232.99
IUPAC Name(1S)-1-amino-1-(3-bromo-2-fluorophenyl)ethanol
SMILESC[C@](N)(O)c1cccc(Br)c1F
InChIInChI=1S/C8H9BrFNO/c1-8(11,12)5-3-2-4-6(9)7(5)10/h2-4,12H,11H2,1H3/t8-/m0/s1
InChIKeyFDKXPFMTVQTUIE-QMMMGPOBSA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1R)-2-amino-1-(3-bromo-4-fluorophenyl)ethan-1-ol hydrochloride
CID 137942941
(1S)-2-amino-1-(3-bromo-4-fluorophenyl)ethan-1-ol hydrochloride
CID 138040263
Aminophenylethanol
CID 13388400
(1Rs)-3-methyl-amino-1-phenylpropan-1-ol
CID 17772148
Phenylpropolamine
CID 18941745
(1R)-1-amino-1-phenylethanol
CID 53678696
Phenyl-amino-propanol-hydrochlorid
CID 129637020
(1S)-2-amino-1-(5-bromo-2-fluorophenyl)ethan-1-ol
CID 28743401
(1R)-1-amino-1-(2-fluorophenyl)ethanol
CID 54133304
2-Amino-2-(5-bromo-2-fluorophenyl)propan-1-ol
CID 57514211
(R)-3-amino-3-(5-bromo-2-fluoro-phenyl)-2-methyl-butan-2-ol
CID 58155290
(4R)-4-amino-4-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-methylpentan-2-ol
CID 58304176

Frequently Asked Questions

What is the IUPAC name of (1S)-1-amino-1-(3-bromo-2-fluorophenyl)ethanol?
The IUPAC name of (1S)-1-amino-1-(3-bromo-2-fluorophenyl)ethanol (CID 172710199) is (1S)-1-amino-1-(3-bromo-2-fluorophenyl)ethanol.
What is the SMILES notation for (1S)-1-amino-1-(3-bromo-2-fluorophenyl)ethanol?
The canonical SMILES for (1S)-1-amino-1-(3-bromo-2-fluorophenyl)ethanol is C[C@](N)(O)c1cccc(Br)c1F.
What is the InChIKey of (1S)-1-amino-1-(3-bromo-2-fluorophenyl)ethanol?
The InChIKey is FDKXPFMTVQTUIE-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H9BrFNO/c1-8(11,12)5-3-2-4-6(9)7(5)10/h2-4,12H,11H2,1H3/t8-/m0/s1.
What are the key properties of (1S)-1-amino-1-(3-bromo-2-fluorophenyl)ethanol?
(1S)-1-amino-1-(3-bromo-2-fluorophenyl)ethanol has a molecular weight of 234.07 g/mol, XLogP of 1.71, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-amino-1-(3-bromo-2-fluorophenyl)ethanol is sourced from PubChem (CID 172710199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).