(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride

C9H10BrClFNO2 — CID 162344141

IUPAC(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride
SMILESCl.N[C@@H](CC(=O)O)c1cc(Br)ccc1F
InChIInChI=1S/C9H9BrFNO2.ClH/c10-5-1-2-7(11)6(3-5)8(12)4-9(13)14;/h1-3,8H,4,12H2,(H,13,14);1H/t8-;/m0./s1
InChIKeyXMXRZCOHJQFQIU-QRPNPIFTSA-N
MW298.54 g/mol
LogP2.48
Rot. Bonds3

About (3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride

(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride (PubChem CID 162344141) has the molecular formula C9H10BrClFNO2 and a molecular weight of 298.54 g/mol. Its IUPAC name is (3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride
PubChem CID162344141
Molecular FormulaC9H10BrClFNO2
Molecular Weight298.54 g/mol
Exact Mass296.96
IUPAC Name(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride
SMILESCl.N[C@@H](CC(=O)O)c1cc(Br)ccc1F
InChIInChI=1S/C9H9BrFNO2.ClH/c10-5-1-2-7(11)6(3-5)8(12)4-9(13)14;/h1-3,8H,4,12H2,(H,13,14);1H/t8-;/m0./s1
InChIKeyXMXRZCOHJQFQIU-QRPNPIFTSA-N
XLogP2.48
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.54
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 55270420
(1S)-1-(5-bromo-2-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171200599
3-amino-3-(5-bromo-2-propan-2-ylphenyl)propanoic acid
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(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propan-1-ol;hydrochloride
CID 171220171
3-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid
CID 53417383
3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid
CID 117449258
(3R)-3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid
CID 131501143
3-amino-3-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]propanoic acid
CID 84703787
3-amino-3-(4-bromo-2,6-difluorophenyl)propanoic acid
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(3S)-3-amino-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]propanoic acid
CID 135366913
3-amino-3-(5-bromo-2-cyclopropyloxyphenyl)propanoic acid
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CID 130969387

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride?
The IUPAC name of (3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride (CID 162344141) is (3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride is Cl.N[C@@H](CC(=O)O)c1cc(Br)ccc1F.
What is the InChIKey of (3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride?
The InChIKey is XMXRZCOHJQFQIU-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H9BrFNO2.ClH/c10-5-1-2-7(11)6(3-5)8(12)4-9(13)14;/h1-3,8H,4,12H2,(H,13,14);1H/t8-;/m0./s1.
What are the key properties of (3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride?
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride has a molecular weight of 298.54 g/mol, XLogP of 2.48, 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)propanoic acid;hydrochloride is sourced from PubChem (CID 162344141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).