(1R,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride

C11H14BrClF3NO2 — CID 171236925

IUPAC(1R,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
SMILESCOc1ccc([C@H](O)C[C@H](N)C(F)(F)F)cc1Br.Cl
InChIInChI=1S/C11H13BrF3NO2.ClH/c1-18-9-3-2-6(4-7(9)12)8(17)5-10(16)11(13,14)15;/h2-4,8,10,17H,5,16H2,1H3;1H/t8-,10+;/m1./s1
InChIKeySWNSOWUHAPDXHL-SCYNACPDSA-N
MW364.59 g/mol
LogP3.19
Rot. Bonds4

About (1R,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride

(1R,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride (PubChem CID 171236925) has the molecular formula C11H14BrClF3NO2 and a molecular weight of 364.59 g/mol. Its IUPAC name is (1R,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride.

Molecular Properties

Compound Name(1R,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
PubChem CID171236925
Molecular FormulaC11H14BrClF3NO2
Molecular Weight364.59 g/mol
Exact Mass362.98
IUPAC Name(1R,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
SMILESCOc1ccc([C@H](O)C[C@H](N)C(F)(F)F)cc1Br.Cl
InChIInChI=1S/C11H13BrF3NO2.ClH/c1-18-9-3-2-6(4-7(9)12)8(17)5-10(16)11(13,14)15;/h2-4,8,10,17H,5,16H2,1H3;1H/t8-,10+;/m1./s1
InChIKeySWNSOWUHAPDXHL-SCYNACPDSA-N
XLogP3.19
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.59
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride with MolForge

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Related Compounds

(1S,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237077
(1R,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237871
(1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237565
(1R,3R)-3-amino-4,4,4-trifluoro-1-(3-fluoro-4-methoxyphenyl)butan-1-ol
CID 171237844
(1R,3R)-3-amino-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butan-1-ol;hydrochloride
CID 171237783
1-(3-bromo-4-methoxyphenyl)-5,5,5-trifluoropentan-1-ol
CID 115515338
(1R,3S)-3-amino-4,4,4-trifluoro-1-(4-methoxyphenyl)butan-1-ol
CID 171236930
(1S)-1-(3-bromo-4-methoxyphenyl)ethane-1,2-diol
CID 11390954
(1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237411
(1S,3S)-3-amino-1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237267
(1R)-1-(3-bromo-4-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171225474
(1R,3R)-3-amino-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-ol;hydrochloride
CID 171237893

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride?
The IUPAC name of (1R,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride (CID 171236925) is (1R,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride.
What is the SMILES notation for (1R,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride?
The canonical SMILES for (1R,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride is COc1ccc([C@H](O)C[C@H](N)C(F)(F)F)cc1Br.Cl.
What is the InChIKey of (1R,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride?
The InChIKey is SWNSOWUHAPDXHL-SCYNACPDSA-N. The full InChI is InChI=1S/C11H13BrF3NO2.ClH/c1-18-9-3-2-6(4-7(9)12)8(17)5-10(16)11(13,14)15;/h2-4,8,10,17H,5,16H2,1H3;1H/t8-,10+;/m1./s1.
What are the key properties of (1R,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride?
(1R,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride has a molecular weight of 364.59 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride is sourced from PubChem (CID 171236925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).