(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-2-ol;hydrochloride

C11H15BrClF2NO — CID 171268152

IUPAC(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-2-ol;hydrochloride
SMILESCC(C)[C@@H](O)[C@@H](N)c1c(F)ccc(Br)c1F.Cl
InChIInChI=1S/C11H14BrF2NO.ClH/c1-5(2)11(16)10(15)8-7(13)4-3-6(12)9(8)14;/h3-5,10-11,16H,15H2,1-2H3;1H/t10-,11+;/m0./s1
InChIKeyMCGXGQFOTQLTOJ-VZXYPILPSA-N
MW330.60 g/mol
LogP3.17
Rot. Bonds3

About (1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-2-ol;hydrochloride

(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-2-ol;hydrochloride (PubChem CID 171268152) has the molecular formula C11H15BrClF2NO and a molecular weight of 330.60 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-2-ol;hydrochloride
PubChem CID171268152
Molecular FormulaC11H15BrClF2NO
Molecular Weight330.60 g/mol
Exact Mass329.00
IUPAC Name(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-2-ol;hydrochloride
SMILESCC(C)[C@@H](O)[C@@H](N)c1c(F)ccc(Br)c1F.Cl
InChIInChI=1S/C11H14BrF2NO.ClH/c1-5(2)11(16)10(15)8-7(13)4-3-6(12)9(8)14;/h3-5,10-11,16H,15H2,1-2H3;1H/t10-,11+;/m0./s1
InChIKeyMCGXGQFOTQLTOJ-VZXYPILPSA-N
XLogP3.17
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.60
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-amino-1-(3-bromo-2,6-difluorophenyl)propan-2-ol
CID 130612106
(1S,2R)-1-amino-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-2-ol
CID 131531644
(1R,2S)-1-amino-1-(2-bromo-6-fluorophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171261980
(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethanamine;hydrochloride
CID 171248107
(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol;hydrochloride
CID 171268162
(1R,2S)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol
CID 171262488
1-(3-bromo-2,6-difluorophenyl)-2-ethoxypropan-1-amine
CID 106942519
(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171268166
(1S)-1-(3-bromo-2,6-difluorophenyl)propan-1-amine;hydrochloride
CID 171224706
(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313666
(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313035
1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethanamine
CID 106942803

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-2-ol;hydrochloride (CID 171268152) is (1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-2-ol;hydrochloride is CC(C)[C@@H](O)[C@@H](N)c1c(F)ccc(Br)c1F.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-2-ol;hydrochloride?
The InChIKey is MCGXGQFOTQLTOJ-VZXYPILPSA-N. The full InChI is InChI=1S/C11H14BrF2NO.ClH/c1-5(2)11(16)10(15)8-7(13)4-3-6(12)9(8)14;/h3-5,10-11,16H,15H2,1-2H3;1H/t10-,11+;/m0./s1.
What are the key properties of (1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-2-ol;hydrochloride has a molecular weight of 330.60 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-2-ol;hydrochloride is sourced from PubChem (CID 171268152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).