(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride

C11H14BrClF3NO2 — CID 171198881

IUPAC(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
SMILESCOc1cc(Br)c([C@H](N)CC(F)(F)F)cc1OC.Cl
InChIInChI=1S/C11H13BrF3NO2.ClH/c1-17-9-3-6(7(12)4-10(9)18-2)8(16)5-11(13,14)15;/h3-4,8H,5,16H2,1-2H3;1H/t8-;/m1./s1
InChIKeyQNDFLOFFRQWMOG-DDWIOCJRSA-N
MW364.59 g/mol
LogP3.84
Rot. Bonds4

About (1R)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride

(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride (PubChem CID 171198881) has the molecular formula C11H14BrClF3NO2 and a molecular weight of 364.59 g/mol. Its IUPAC name is (1R)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
PubChem CID171198881
Molecular FormulaC11H14BrClF3NO2
Molecular Weight364.59 g/mol
Exact Mass362.98
IUPAC Name(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
SMILESCOc1cc(Br)c([C@H](N)CC(F)(F)F)cc1OC.Cl
InChIInChI=1S/C11H13BrF3NO2.ClH/c1-17-9-3-6(7(12)4-10(9)18-2)8(16)5-11(13,14)15;/h3-4,8H,5,16H2,1-2H3;1H/t8-;/m1./s1
InChIKeyQNDFLOFFRQWMOG-DDWIOCJRSA-N
XLogP3.84
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.59
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-3,3,3-trifluoro-1-(2,4,5-trimethoxyphenyl)propan-1-amine
CID 103694284
1-(2-bromo-4,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207094
(2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)ethanol;hydrochloride
CID 171198902
(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171214345
4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2-bromo-6-methoxyphenol;hydrochloride
CID 171226138
(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171239119
(1S)-3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-amine;hydrochloride
CID 171219378
(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171214686
3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanamide
CID 54935342
1-(4-bromo-2,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-ol
CID 105057029
1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171162718
(1R)-4,4,4-trifluoro-1-(2,4,5-trimethoxyphenyl)butan-1-amine;hydrochloride
CID 171199538

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride (CID 171198881) is (1R)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride is COc1cc(Br)c([C@H](N)CC(F)(F)F)cc1OC.Cl.
What is the InChIKey of (1R)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride?
The InChIKey is QNDFLOFFRQWMOG-DDWIOCJRSA-N. The full InChI is InChI=1S/C11H13BrF3NO2.ClH/c1-17-9-3-6(7(12)4-10(9)18-2)8(16)5-11(13,14)15;/h3-4,8H,5,16H2,1-2H3;1H/t8-;/m1./s1.
What are the key properties of (1R)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride?
(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride has a molecular weight of 364.59 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride is sourced from PubChem (CID 171198881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).