2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride

C11H16BrClFNO2 — CID 171256743

IUPAC2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride
SMILESCC(C)(CO)[C@@H](N)c1cc(Br)cc(F)c1O.Cl
InChIInChI=1S/C11H15BrFNO2.ClH/c1-11(2,5-15)10(14)7-3-6(12)4-8(13)9(7)16;/h3-4,10,15-16H,5,14H2,1-2H3;1H/t10-;/m0./s1
InChIKeyYIXLJLORMQOGAZ-PPHPATTJSA-N
MW328.61 g/mol
LogP2.73
Rot. Bonds3

About 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride

2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride (PubChem CID 171256743) has the molecular formula C11H16BrClFNO2 and a molecular weight of 328.61 g/mol. Its IUPAC name is 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride
PubChem CID171256743
Molecular FormulaC11H16BrClFNO2
Molecular Weight328.61 g/mol
Exact Mass327.00
IUPAC Name2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride
SMILESCC(C)(CO)[C@@H](N)c1cc(Br)cc(F)c1O.Cl
InChIInChI=1S/C11H15BrFNO2.ClH/c1-11(2,5-15)10(14)7-3-6(12)4-8(13)9(7)16;/h3-4,10,15-16H,5,14H2,1-2H3;1H/t10-;/m0./s1
InChIKeyYIXLJLORMQOGAZ-PPHPATTJSA-N
XLogP2.73
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.61
LogP ≤ 52.73
H-Bond Donors ≤ 53
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-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride
CID 171256747
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-chlorophenol;hydrochloride
CID 171253283
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-methylphenol
CID 131583246
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-bromo-6-fluorophenol
CID 131342980
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-bromo-4-fluorophenol;hydrochloride
CID 171253683
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-5-fluoro-4-hydroxybenzoic acid
CID 171259482
6-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2,3-difluorophenol
CID 171257945
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluorophenol;hydrochloride
CID 171245849
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-nitrophenol
CID 171254705
2-[(1S)-1-amino-2-hydroxyethyl]-4-bromo-6-fluorophenol
CID 66515526
2-[(1S)-1-aminoethyl]-4-bromo-6-fluorophenol
CID 130713722
6-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-2-fluorophenol;hydrochloride
CID 171256275

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride (CID 171256743) is 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride is CC(C)(CO)[C@@H](N)c1cc(Br)cc(F)c1O.Cl.
What is the InChIKey of 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride?
The InChIKey is YIXLJLORMQOGAZ-PPHPATTJSA-N. The full InChI is InChI=1S/C11H15BrFNO2.ClH/c1-11(2,5-15)10(14)7-3-6(12)4-8(13)9(7)16;/h3-4,10,15-16H,5,14H2,1-2H3;1H/t10-;/m0./s1.
What are the key properties of 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride?
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride has a molecular weight of 328.61 g/mol, XLogP of 2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride is sourced from PubChem (CID 171256743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).