2-[(1S)-1-amino-2-fluoroethyl]-4-bromo-6-methoxyphenol;hydrochloride

C9H12BrClFNO2 — CID 171212860

IUPAC2-[(1S)-1-amino-2-fluoroethyl]-4-bromo-6-methoxyphenol;hydrochloride
SMILESCOc1cc(Br)cc([C@H](N)CF)c1O.Cl
InChIInChI=1S/C9H11BrFNO2.ClH/c1-14-8-3-5(10)2-6(9(8)13)7(12)4-11;/h2-3,7,13H,4,12H2,1H3;1H/t7-;/m1./s1
InChIKeyVBXIXTQHLPWLEF-OGFXRTJISA-N
MW300.56 g/mol
LogP2.55
Rot. Bonds3

About 2-[(1S)-1-amino-2-fluoroethyl]-4-bromo-6-methoxyphenol;hydrochloride

2-[(1S)-1-amino-2-fluoroethyl]-4-bromo-6-methoxyphenol;hydrochloride (PubChem CID 171212860) has the molecular formula C9H12BrClFNO2 and a molecular weight of 300.56 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-fluoroethyl]-4-bromo-6-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-fluoroethyl]-4-bromo-6-methoxyphenol;hydrochloride
PubChem CID171212860
Molecular FormulaC9H12BrClFNO2
Molecular Weight300.56 g/mol
Exact Mass298.97
IUPAC Name2-[(1S)-1-amino-2-fluoroethyl]-4-bromo-6-methoxyphenol;hydrochloride
SMILESCOc1cc(Br)cc([C@H](N)CF)c1O.Cl
InChIInChI=1S/C9H11BrFNO2.ClH/c1-14-8-3-5(10)2-6(9(8)13)7(12)4-11;/h2-3,7,13H,4,12H2,1H3;1H/t7-;/m1./s1
InChIKeyVBXIXTQHLPWLEF-OGFXRTJISA-N
XLogP2.55
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.56
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1-amino-3-fluoropropyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171212888
4-bromo-2-[(1R)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride
CID 171212863
2-[(1R)-1-amino-4-hydroxybutyl]-4-bromo-6-methoxyphenol
CID 171212914
2-[(1R)-1-amino-2-fluoroethyl]-4-fluoro-6-methoxyphenol
CID 131154819
2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-methoxyphenol
CID 171212873
2-[(1S)-1-aminopent-4-enyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171232519
ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)propanoate
CID 171212910
(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171201580
2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-bromo-6-methoxyphenol
CID 131422660
(1S)-1-(4-bromo-2-methoxyphenyl)-2-fluoroethanamine
CID 131036792
2-[(1R)-1-amino-2-fluoroethyl]-4-bromo-6-chlorophenol;hydrochloride
CID 171253267
ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate
CID 171243943

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-fluoroethyl]-4-bromo-6-methoxyphenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-2-fluoroethyl]-4-bromo-6-methoxyphenol;hydrochloride (CID 171212860) is 2-[(1S)-1-amino-2-fluoroethyl]-4-bromo-6-methoxyphenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-2-fluoroethyl]-4-bromo-6-methoxyphenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-2-fluoroethyl]-4-bromo-6-methoxyphenol;hydrochloride is COc1cc(Br)cc([C@H](N)CF)c1O.Cl.
What is the InChIKey of 2-[(1S)-1-amino-2-fluoroethyl]-4-bromo-6-methoxyphenol;hydrochloride?
The InChIKey is VBXIXTQHLPWLEF-OGFXRTJISA-N. The full InChI is InChI=1S/C9H11BrFNO2.ClH/c1-14-8-3-5(10)2-6(9(8)13)7(12)4-11;/h2-3,7,13H,4,12H2,1H3;1H/t7-;/m1./s1.
What are the key properties of 2-[(1S)-1-amino-2-fluoroethyl]-4-bromo-6-methoxyphenol;hydrochloride?
2-[(1S)-1-amino-2-fluoroethyl]-4-bromo-6-methoxyphenol;hydrochloride has a molecular weight of 300.56 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2-fluoroethyl]-4-bromo-6-methoxyphenol;hydrochloride is sourced from PubChem (CID 171212860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).