(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propan-1-ol;hydrochloride

C9H12BrClFNO — CID 171220171

IUPAC(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propan-1-ol;hydrochloride
SMILESCl.N[C@@H](CCO)c1cc(Br)ccc1F
InChIInChI=1S/C9H11BrFNO.ClH/c10-6-1-2-8(11)7(5-6)9(12)3-4-13;/h1-2,5,9,13H,3-4,12H2;1H/t9-;/m0./s1
InChIKeyORTHNHXAVFSSKT-FVGYRXGTSA-N
MW284.56 g/mol
LogP2.39
Rot. Bonds3

About (3S)-3-amino-3-(5-bromo-2-fluorophenyl)propan-1-ol;hydrochloride

(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propan-1-ol;hydrochloride (PubChem CID 171220171) has the molecular formula C9H12BrClFNO and a molecular weight of 284.56 g/mol. Its IUPAC name is (3S)-3-amino-3-(5-bromo-2-fluorophenyl)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propan-1-ol;hydrochloride
PubChem CID171220171
Molecular FormulaC9H12BrClFNO
Molecular Weight284.56 g/mol
Exact Mass282.98
IUPAC Name(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propan-1-ol;hydrochloride
SMILESCl.N[C@@H](CCO)c1cc(Br)ccc1F
InChIInChI=1S/C9H11BrFNO.ClH/c10-6-1-2-8(11)7(5-6)9(12)3-4-13;/h1-2,5,9,13H,3-4,12H2;1H/t9-;/m0./s1
InChIKeyORTHNHXAVFSSKT-FVGYRXGTSA-N
XLogP2.39
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.56
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 171200599
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CID 171198651
(3R)-3-amino-3-(2,5-dibromophenyl)propan-1-ol
CID 131090689
2-amino-1-(5-bromo-2-fluorophenyl)butane-1,4-diol
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(3S)-3-amino-3-(5-bromo-2-chlorophenyl)propan-1-ol;hydrochloride
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(3R)-3-amino-3-(2-fluoro-5-methylphenyl)propan-1-ol;hydrochloride
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(3R)-3-amino-3-(2-fluoro-5-iodophenyl)propan-1-ol;hydrochloride
CID 171216211
3-amino-3-(5-bromo-2-chlorophenyl)propan-1-ol
CID 84711249
(3R)-3-amino-3-(5-bromo-2-chlorophenyl)propan-1-ol
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1-(5-bromo-2-fluorophenyl)octan-1-amine
CID 114894454
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride
CID 162344141
1-(5-bromo-2-fluorophenyl)-N'-methylbutane-1,4-diamine
CID 116933922

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(5-bromo-2-fluorophenyl)propan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-amino-3-(5-bromo-2-fluorophenyl)propan-1-ol;hydrochloride (CID 171220171) is (3S)-3-amino-3-(5-bromo-2-fluorophenyl)propan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-(5-bromo-2-fluorophenyl)propan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-(5-bromo-2-fluorophenyl)propan-1-ol;hydrochloride is Cl.N[C@@H](CCO)c1cc(Br)ccc1F.
What is the InChIKey of (3S)-3-amino-3-(5-bromo-2-fluorophenyl)propan-1-ol;hydrochloride?
The InChIKey is ORTHNHXAVFSSKT-FVGYRXGTSA-N. The full InChI is InChI=1S/C9H11BrFNO.ClH/c10-6-1-2-8(11)7(5-6)9(12)3-4-13;/h1-2,5,9,13H,3-4,12H2;1H/t9-;/m0./s1.
What are the key properties of (3S)-3-amino-3-(5-bromo-2-fluorophenyl)propan-1-ol;hydrochloride?
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propan-1-ol;hydrochloride has a molecular weight of 284.56 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(5-bromo-2-fluorophenyl)propan-1-ol;hydrochloride is sourced from PubChem (CID 171220171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).