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

C11H16BrClFNO — CID 171261980

IUPAC(1R,2S)-1-amino-1-(2-bromo-6-fluorophenyl)-3-methylbutan-2-ol;hydrochloride
SMILESCC(C)[C@H](O)[C@H](N)c1c(F)cccc1Br.Cl
InChIInChI=1S/C11H15BrFNO.ClH/c1-6(2)11(15)10(14)9-7(12)4-3-5-8(9)13;/h3-6,10-11,15H,14H2,1-2H3;1H/t10-,11+;/m1./s1
InChIKeyFLASGLVDEUOBPK-DHXVBOOMSA-N
MW312.61 g/mol
LogP3.03
Rot. Bonds3

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

(1R,2S)-1-amino-1-(2-bromo-6-fluorophenyl)-3-methylbutan-2-ol;hydrochloride (PubChem CID 171261980) has the molecular formula C11H16BrClFNO and a molecular weight of 312.61 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(2-bromo-6-fluorophenyl)-3-methylbutan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(2-bromo-6-fluorophenyl)-3-methylbutan-2-ol;hydrochloride
PubChem CID171261980
Molecular FormulaC11H16BrClFNO
Molecular Weight312.61 g/mol
Exact Mass311.01
IUPAC Name(1R,2S)-1-amino-1-(2-bromo-6-fluorophenyl)-3-methylbutan-2-ol;hydrochloride
SMILESCC(C)[C@H](O)[C@H](N)c1c(F)cccc1Br.Cl
InChIInChI=1S/C11H15BrFNO.ClH/c1-6(2)11(15)10(14)9-7(12)4-3-5-8(9)13;/h3-6,10-11,15H,14H2,1-2H3;1H/t10-,11+;/m1./s1
InChIKeyFLASGLVDEUOBPK-DHXVBOOMSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2R)-1-amino-1-(2-bromo-6-fluorophenyl)propan-2-ol
CID 130636781
(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171268152
1-(2-bromo-6-fluorophenyl)ethanol;ethane
CID 166081961
(1R,2S)-1-amino-1-(2-fluorophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171160711
(1R)-1-(2-bromo-6-fluorophenyl)-2,2-dimethylpropan-1-amine
CID 130901944
1-(2-bromo-6-fluorophenyl)-2,2-difluoroethanol
CID 130062648
(1S,2R)-1-amino-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-2-ol
CID 131531644
(1R,2S)-2-amino-1-(2,6-difluorophenyl)propan-1-ol
CID 28743561
(2-bromo-6-fluorophenyl)-(2,6-difluorophenyl)methanamine
CID 114886783
2-[(1S)-1-amino-2-hydroxypropyl]-3-fluorophenol
CID 130739566
2-amino-1-(2-bromo-6-fluorophenyl)-2-methylpropan-1-ol
CID 130921663
1-(2-bromo-6-fluorophenyl)propan-1-ol
CID 58089861

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(2-bromo-6-fluorophenyl)-3-methylbutan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-(2-bromo-6-fluorophenyl)-3-methylbutan-2-ol;hydrochloride (CID 171261980) is (1R,2S)-1-amino-1-(2-bromo-6-fluorophenyl)-3-methylbutan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-(2-bromo-6-fluorophenyl)-3-methylbutan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-(2-bromo-6-fluorophenyl)-3-methylbutan-2-ol;hydrochloride is CC(C)[C@H](O)[C@H](N)c1c(F)cccc1Br.Cl.
What is the InChIKey of (1R,2S)-1-amino-1-(2-bromo-6-fluorophenyl)-3-methylbutan-2-ol;hydrochloride?
The InChIKey is FLASGLVDEUOBPK-DHXVBOOMSA-N. The full InChI is InChI=1S/C11H15BrFNO.ClH/c1-6(2)11(15)10(14)9-7(12)4-3-5-8(9)13;/h3-6,10-11,15H,14H2,1-2H3;1H/t10-,11+;/m1./s1.
What are the key properties of (1R,2S)-1-amino-1-(2-bromo-6-fluorophenyl)-3-methylbutan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-(2-bromo-6-fluorophenyl)-3-methylbutan-2-ol;hydrochloride has a molecular weight of 312.61 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-(2-bromo-6-fluorophenyl)-3-methylbutan-2-ol;hydrochloride is sourced from PubChem (CID 171261980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).