(1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol

C13H18F3NO4 — CID 171237284

IUPAC(1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol
SMILESCOc1cc(OC)c([C@@H](O)C[C@H](N)C(F)(F)F)c(OC)c1
InChIInChI=1S/C13H18F3NO4/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/t8-,11-/m0/s1
InChIKeyIISKIDHUVBZQJV-KWQFWETISA-N
MW309.28 g/mol
LogP2.03
Rot. Bonds6

About (1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol

(1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol (PubChem CID 171237284) has the molecular formula C13H18F3NO4 and a molecular weight of 309.28 g/mol. Its IUPAC name is (1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol.

Molecular Properties

Compound Name(1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol
PubChem CID171237284
Molecular FormulaC13H18F3NO4
Molecular Weight309.28 g/mol
Exact Mass309.12
IUPAC Name(1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol
SMILESCOc1cc(OC)c([C@@H](O)C[C@H](N)C(F)(F)F)c(OC)c1
InChIInChI=1S/C13H18F3NO4/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/t8-,11-/m0/s1
InChIKeyIISKIDHUVBZQJV-KWQFWETISA-N
XLogP2.03
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,3R)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol;hydrochloride
CID 171237897
(1S,3S)-3-amino-1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237267
(1R,3S)-3-amino-4,4,4-trifluoro-1-(4-methoxyphenyl)butan-1-ol
CID 171236930
(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,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
(1S)-3,3-difluoro-1-(2,4,6-trimethoxyphenyl)propan-1-amine;hydrochloride
CID 171312905
2-(2,2,2-trifluoroethoxy)-1-(2,4,6-trimethoxyphenyl)ethanol
CID 103210091
(1R,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171236925

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol?
The IUPAC name of (1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol (CID 171237284) is (1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol.
What is the SMILES notation for (1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol?
The canonical SMILES for (1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol is COc1cc(OC)c([C@@H](O)C[C@H](N)C(F)(F)F)c(OC)c1.
What is the InChIKey of (1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol?
The InChIKey is IISKIDHUVBZQJV-KWQFWETISA-N. The full InChI is InChI=1S/C13H18F3NO4/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/t8-,11-/m0/s1.
What are the key properties of (1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol?
(1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol has a molecular weight of 309.28 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol is sourced from PubChem (CID 171237284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).