(1S)-1-amino-1-(5-bromo-2-fluorophenyl)propan-1-ol

C9H11BrFNO — CID 172687593

IUPAC(1S)-1-amino-1-(5-bromo-2-fluorophenyl)propan-1-ol
SMILESCC[C@](N)(O)c1cc(Br)ccc1F
InChIInChI=1S/C9H11BrFNO/c1-2-9(12,13)7-5-6(10)3-4-8(7)11/h3-5,13H,2,12H2,1H3/t9-/m0/s1
InChIKeyBFYGOBUFKRXNBE-VIFPVBQESA-N
MW248.09 g/mol
LogP2.10
Rot. Bonds2

About (1S)-1-amino-1-(5-bromo-2-fluorophenyl)propan-1-ol

(1S)-1-amino-1-(5-bromo-2-fluorophenyl)propan-1-ol (PubChem CID 172687593) has the molecular formula C9H11BrFNO and a molecular weight of 248.09 g/mol. Its IUPAC name is (1S)-1-amino-1-(5-bromo-2-fluorophenyl)propan-1-ol.

Molecular Properties

Compound Name(1S)-1-amino-1-(5-bromo-2-fluorophenyl)propan-1-ol
PubChem CID172687593
Molecular FormulaC9H11BrFNO
Molecular Weight248.09 g/mol
Exact Mass247.00
IUPAC Name(1S)-1-amino-1-(5-bromo-2-fluorophenyl)propan-1-ol
SMILESCC[C@](N)(O)c1cc(Br)ccc1F
InChIInChI=1S/C9H11BrFNO/c1-2-9(12,13)7-5-6(10)3-4-8(7)11/h3-5,13H,2,12H2,1H3/t9-/m0/s1
InChIKeyBFYGOBUFKRXNBE-VIFPVBQESA-N
XLogP2.10
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.09
LogP ≤ 52.10
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-(5-bromo-2-fluorophenyl)propan-1-ol?
The IUPAC name of (1S)-1-amino-1-(5-bromo-2-fluorophenyl)propan-1-ol (CID 172687593) is (1S)-1-amino-1-(5-bromo-2-fluorophenyl)propan-1-ol.
What is the SMILES notation for (1S)-1-amino-1-(5-bromo-2-fluorophenyl)propan-1-ol?
The canonical SMILES for (1S)-1-amino-1-(5-bromo-2-fluorophenyl)propan-1-ol is CC[C@](N)(O)c1cc(Br)ccc1F.
What is the InChIKey of (1S)-1-amino-1-(5-bromo-2-fluorophenyl)propan-1-ol?
The InChIKey is BFYGOBUFKRXNBE-VIFPVBQESA-N. The full InChI is InChI=1S/C9H11BrFNO/c1-2-9(12,13)7-5-6(10)3-4-8(7)11/h3-5,13H,2,12H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-1-amino-1-(5-bromo-2-fluorophenyl)propan-1-ol?
(1S)-1-amino-1-(5-bromo-2-fluorophenyl)propan-1-ol has a molecular weight of 248.09 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-amino-1-(5-bromo-2-fluorophenyl)propan-1-ol is sourced from PubChem (CID 172687593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).