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

C11H16BrClFNO — CID 171256747

IUPAC2-[(1R)-1-amino-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride
SMILESCC(C)(C)[C@@H](N)c1cc(Br)cc(F)c1O.Cl
InChIInChI=1S/C11H15BrFNO.ClH/c1-11(2,3)10(14)7-4-6(12)5-8(13)9(7)15;/h4-5,10,15H,14H2,1-3H3;1H/t10-;/m0./s1
InChIKeyQYKISOWPNGWSCQ-PPHPATTJSA-N
MW312.61 g/mol
LogP3.76
Rot. Bonds1

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

2-[(1R)-1-amino-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride (PubChem CID 171256747) has the molecular formula C11H16BrClFNO and a molecular weight of 312.61 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride
PubChem CID171256747
Molecular FormulaC11H16BrClFNO
Molecular Weight312.61 g/mol
Exact Mass311.01
IUPAC Name2-[(1R)-1-amino-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride
SMILESCC(C)(C)[C@@H](N)c1cc(Br)cc(F)c1O.Cl
InChIInChI=1S/C11H15BrFNO.ClH/c1-11(2,3)10(14)7-4-6(12)5-8(13)9(7)15;/h4-5,10,15H,14H2,1-3H3;1H/t10-;/m0./s1
InChIKeyQYKISOWPNGWSCQ-PPHPATTJSA-N
XLogP3.76
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.61
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride
CID 171256743
2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride
CID 171255670
2-[(1S)-1-aminoethyl]-4-bromo-6-fluorophenol
CID 130713722
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-bromo-6-fluorophenol
CID 131342980
methyl (2S)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetate;hydrochloride
CID 171256718
methyl (2R)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetate
CID 131264522
2-[(1S)-1-amino-2-hydroxyethyl]-4-bromo-6-fluorophenol
CID 66515526
4-(1-amino-2,2-dimethylpropyl)-2,6-difluorophenol
CID 130042032
2-[(S)-amino(cyclopropyl)methyl]-4-bromo-6-fluorophenol;hydrochloride
CID 171253387
2-(1-aminopropan-2-yl)-4-bromo-6-fluorophenol
CID 83900254
6-[(1R)-1-amino-2,2-dimethylpropyl]-2-bromo-3-fluorophenol
CID 131611189
(2R)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetic acid
CID 130691393

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride (CID 171256747) is 2-[(1R)-1-amino-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride is CC(C)(C)[C@@H](N)c1cc(Br)cc(F)c1O.Cl.
What is the InChIKey of 2-[(1R)-1-amino-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride?
The InChIKey is QYKISOWPNGWSCQ-PPHPATTJSA-N. The full InChI is InChI=1S/C11H15BrFNO.ClH/c1-11(2,3)10(14)7-4-6(12)5-8(13)9(7)15;/h4-5,10,15H,14H2,1-3H3;1H/t10-;/m0./s1.
What are the key properties of 2-[(1R)-1-amino-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride?
2-[(1R)-1-amino-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride has a molecular weight of 312.61 g/mol, XLogP of 3.76, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride is sourced from PubChem (CID 171256747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).