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

C11H14BrF2NO2 — CID 171257945

IUPAC6-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2,3-difluorophenol
SMILESCC(C)(CO)[C@@H](N)c1cc(Br)c(F)c(F)c1O
InChIInChI=1S/C11H14BrF2NO2/c1-11(2,4-16)10(15)5-3-6(12)7(13)8(14)9(5)17/h3,10,16-17H,4,15H2,1-2H3/t10-/m0/s1
InChIKeyWFELMRANAZKSRD-JTQLQIEISA-N
MW310.14 g/mol
LogP2.45
Rot. Bonds3

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

6-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2,3-difluorophenol (PubChem CID 171257945) has the molecular formula C11H14BrF2NO2 and a molecular weight of 310.14 g/mol. Its IUPAC name is 6-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2,3-difluorophenol.

Molecular Properties

Compound Name6-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2,3-difluorophenol
PubChem CID171257945
Molecular FormulaC11H14BrF2NO2
Molecular Weight310.14 g/mol
Exact Mass309.02
IUPAC Name6-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2,3-difluorophenol
SMILESCC(C)(CO)[C@@H](N)c1cc(Br)c(F)c(F)c1O
InChIInChI=1S/C11H14BrF2NO2/c1-11(2,4-16)10(15)5-3-6(12)7(13)8(14)9(5)17/h3,10,16-17H,4,15H2,1-2H3/t10-/m0/s1
InChIKeyWFELMRANAZKSRD-JTQLQIEISA-N
XLogP2.45
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.14
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-2-fluorophenol;hydrochloride
CID 171256275
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-bromo-4-fluorophenol;hydrochloride
CID 171253683
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride
CID 171256743
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-bromo-4-chlorophenol
CID 131620451
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-methylphenol
CID 131583246
(3R)-3-amino-3-(2-bromo-5-fluorophenyl)-2,2-dimethylpropan-1-ol
CID 131321140
6-[(1R)-1-amino-3-hydroxypropyl]-4-bromo-2,3-difluorophenol
CID 131429576
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-chlorophenol;hydrochloride
CID 171253283
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2,6-dibromophenol;hydrochloride
CID 171239556
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromophenol;hydrochloride
CID 171247568
3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromophenol;hydrochloride
CID 171240853
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluoro-6-methoxyphenol
CID 171256037

Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2,3-difluorophenol?
The IUPAC name of 6-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2,3-difluorophenol (CID 171257945) is 6-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2,3-difluorophenol.
What is the SMILES notation for 6-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2,3-difluorophenol?
The canonical SMILES for 6-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2,3-difluorophenol is CC(C)(CO)[C@@H](N)c1cc(Br)c(F)c(F)c1O.
What is the InChIKey of 6-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2,3-difluorophenol?
The InChIKey is WFELMRANAZKSRD-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14BrF2NO2/c1-11(2,4-16)10(15)5-3-6(12)7(13)8(14)9(5)17/h3,10,16-17H,4,15H2,1-2H3/t10-/m0/s1.
What are the key properties of 6-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2,3-difluorophenol?
6-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2,3-difluorophenol has a molecular weight of 310.14 g/mol, XLogP of 2.45, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2,3-difluorophenol is sourced from PubChem (CID 171257945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).