2-[(1R)-1-amino-3-methylbutyl]-6-bromo-3-fluorophenol;hydrochloride

C11H16BrClFNO — CID 171256863

IUPAC2-[(1R)-1-amino-3-methylbutyl]-6-bromo-3-fluorophenol;hydrochloride
SMILESCC(C)C[C@@H](N)c1c(F)ccc(Br)c1O.Cl
InChIInChI=1S/C11H15BrFNO.ClH/c1-6(2)5-9(14)10-8(13)4-3-7(12)11(10)15;/h3-4,6,9,15H,5,14H2,1-2H3;1H/t9-;/m1./s1
InChIKeyRHAOVUSXVABZEZ-SBSPUUFOSA-N
MW312.61 g/mol
LogP3.76
Rot. Bonds3

About 2-[(1R)-1-amino-3-methylbutyl]-6-bromo-3-fluorophenol;hydrochloride

2-[(1R)-1-amino-3-methylbutyl]-6-bromo-3-fluorophenol;hydrochloride (PubChem CID 171256863) has the molecular formula C11H16BrClFNO and a molecular weight of 312.61 g/mol. Its IUPAC name is 2-[(1R)-1-amino-3-methylbutyl]-6-bromo-3-fluorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-3-methylbutyl]-6-bromo-3-fluorophenol;hydrochloride
PubChem CID171256863
Molecular FormulaC11H16BrClFNO
Molecular Weight312.61 g/mol
Exact Mass311.01
IUPAC Name2-[(1R)-1-amino-3-methylbutyl]-6-bromo-3-fluorophenol;hydrochloride
SMILESCC(C)C[C@@H](N)c1c(F)ccc(Br)c1O.Cl
InChIInChI=1S/C11H15BrFNO.ClH/c1-6(2)5-9(14)10-8(13)4-3-7(12)11(10)15;/h3-4,6,9,15H,5,14H2,1-2H3;1H/t9-;/m1./s1
InChIKeyRHAOVUSXVABZEZ-SBSPUUFOSA-N
XLogP3.76
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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'}

Analyze 2-[(1R)-1-amino-3-methylbutyl]-6-bromo-3-fluorophenol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-fluorophenol
CID 130934021
2-[(1S)-1-amino-3-methylbutyl]-3-fluoro-6-methylphenol
CID 131475415
2-(4-aminobutan-2-yl)-6-bromo-3-fluorophenol
CID 117409448
2-[(1R)-1-amino-3-methylbutyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171256902
2-[(1S)-1-amino-3-methylbutyl]-3-bromo-6-methylphenol;hydrochloride
CID 171252974
(1R)-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171209954
(1R)-1-(3-chloro-2,6-difluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171208998
6-[(1R)-1-amino-3-methylbutyl]-2,3-difluorophenol;hydrochloride
CID 171256473
(1R)-1-(2,3-dichloro-6-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171215588
(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171229290
2-amino-6-[(1R)-1-amino-3-methylbutyl]-3-fluorophenol;hydrochloride
CID 171257409
2-[(1R)-1-aminoethyl]-3-bromo-6-fluorophenol
CID 130885199

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-3-methylbutyl]-6-bromo-3-fluorophenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-3-methylbutyl]-6-bromo-3-fluorophenol;hydrochloride (CID 171256863) is 2-[(1R)-1-amino-3-methylbutyl]-6-bromo-3-fluorophenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-3-methylbutyl]-6-bromo-3-fluorophenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-3-methylbutyl]-6-bromo-3-fluorophenol;hydrochloride is CC(C)C[C@@H](N)c1c(F)ccc(Br)c1O.Cl.
What is the InChIKey of 2-[(1R)-1-amino-3-methylbutyl]-6-bromo-3-fluorophenol;hydrochloride?
The InChIKey is RHAOVUSXVABZEZ-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H15BrFNO.ClH/c1-6(2)5-9(14)10-8(13)4-3-7(12)11(10)15;/h3-4,6,9,15H,5,14H2,1-2H3;1H/t9-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-3-methylbutyl]-6-bromo-3-fluorophenol;hydrochloride?
2-[(1R)-1-amino-3-methylbutyl]-6-bromo-3-fluorophenol;hydrochloride has a molecular weight of 312.61 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-3-methylbutyl]-6-bromo-3-fluorophenol;hydrochloride is sourced from PubChem (CID 171256863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).