(1R,3R)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol;hydrochloride

C13H19ClF3NO4 — CID 171237897

IUPAC(1R,3R)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol;hydrochloride
SMILESCOc1cc(OC)c([C@H](O)C[C@@H](N)C(F)(F)F)c(OC)c1.Cl
InChIInChI=1S/C13H18F3NO4.ClH/c1-19-7-4-9(20-2)12(10(5-7)21-3)8(18)6-11(17)13(14,15)16;/h4-5,8,11,18H,6,17H2,1-3H3;1H/t8-,11-;/m1./s1
InChIKeyOEJFRIZQUMHYMI-JHQAJZDGSA-N
MW345.75 g/mol
LogP2.45
Rot. Bonds6

About (1R,3R)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol;hydrochloride

(1R,3R)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol;hydrochloride (PubChem CID 171237897) has the molecular formula C13H19ClF3NO4 and a molecular weight of 345.75 g/mol. Its IUPAC name is (1R,3R)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol;hydrochloride.

Molecular Properties

Compound Name(1R,3R)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol;hydrochloride
PubChem CID171237897
Molecular FormulaC13H19ClF3NO4
Molecular Weight345.75 g/mol
Exact Mass345.10
IUPAC Name(1R,3R)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol;hydrochloride
SMILESCOc1cc(OC)c([C@H](O)C[C@@H](N)C(F)(F)F)c(OC)c1.Cl
InChIInChI=1S/C13H18F3NO4.ClH/c1-19-7-4-9(20-2)12(10(5-7)21-3)8(18)6-11(17)13(14,15)16;/h4-5,8,11,18H,6,17H2,1-3H3;1H/t8-,11-;/m1./s1
InChIKeyOEJFRIZQUMHYMI-JHQAJZDGSA-N
XLogP2.45
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.75
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3R)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol;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

(1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol
CID 171237284
(1S,3S)-3-amino-1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237267
(1R)-2,2,2-trifluoro-1-(2,4,6-trimethoxyphenyl)ethanamine;hydrochloride
CID 171239954
(1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237565
(1R,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237871
(1R,3R)-3-amino-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-ol;hydrochloride
CID 171237893
(1R,3S)-3-amino-4,4,4-trifluoro-1-(4-methoxyphenyl)butan-1-ol
CID 171236930
(1R,3R)-3-amino-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butan-1-ol;hydrochloride
CID 171237783
(1S)-3,3-difluoro-1-(2,4,6-trimethoxyphenyl)propan-1-amine;hydrochloride
CID 171312905
(1R,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171236925
(1R,3R)-3-amino-4,4,4-trifluoro-1-(3-fluoro-4-methoxyphenyl)butan-1-ol
CID 171237844
2-[(1R)-1-amino-3,3-difluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171313729

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol;hydrochloride?
The IUPAC name of (1R,3R)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol;hydrochloride (CID 171237897) is (1R,3R)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol;hydrochloride.
What is the SMILES notation for (1R,3R)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol;hydrochloride?
The canonical SMILES for (1R,3R)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol;hydrochloride is COc1cc(OC)c([C@H](O)C[C@@H](N)C(F)(F)F)c(OC)c1.Cl.
What is the InChIKey of (1R,3R)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol;hydrochloride?
The InChIKey is OEJFRIZQUMHYMI-JHQAJZDGSA-N. The full InChI is InChI=1S/C13H18F3NO4.ClH/c1-19-7-4-9(20-2)12(10(5-7)21-3)8(18)6-11(17)13(14,15)16;/h4-5,8,11,18H,6,17H2,1-3H3;1H/t8-,11-;/m1./s1.
What are the key properties of (1R,3R)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol;hydrochloride?
(1R,3R)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol;hydrochloride has a molecular weight of 345.75 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol;hydrochloride is sourced from PubChem (CID 171237897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).