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

C12H17ClF3NO3 — CID 171237565

IUPAC(1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
SMILESCOc1ccc([C@@H](O)C[C@@H](N)C(F)(F)F)cc1OC.Cl
InChIInChI=1S/C12H16F3NO3.ClH/c1-18-9-4-3-7(5-10(9)19-2)8(17)6-11(16)12(13,14)15;/h3-5,8,11,17H,6,16H2,1-2H3;1H/t8-,11+;/m0./s1
InChIKeyKITDMBVPWLJHOT-IBYXRORRSA-N
MW315.72 g/mol
LogP2.44
Rot. Bonds5

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

(1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride (PubChem CID 171237565) has the molecular formula C12H17ClF3NO3 and a molecular weight of 315.72 g/mol. Its IUPAC name is (1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride.

Molecular Properties

Compound Name(1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
PubChem CID171237565
Molecular FormulaC12H17ClF3NO3
Molecular Weight315.72 g/mol
Exact Mass315.08
IUPAC Name(1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
SMILESCOc1ccc([C@@H](O)C[C@@H](N)C(F)(F)F)cc1OC.Cl
InChIInChI=1S/C12H16F3NO3.ClH/c1-18-9-4-3-7(5-10(9)19-2)8(17)6-11(16)12(13,14)15;/h3-5,8,11,17H,6,16H2,1-2H3;1H/t8-,11+;/m0./s1
InChIKeyKITDMBVPWLJHOT-IBYXRORRSA-N
XLogP2.44
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.72
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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-(4-fluoro-3-methoxyphenyl)butan-1-ol;hydrochloride
CID 171237783
(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
(1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237411
(1R,3S)-3-amino-4,4,4-trifluoro-1-(4-methoxyphenyl)butan-1-ol
CID 171236930
(1S,3S)-3-amino-1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237267
(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethanol;hydrochloride
CID 163203583
1-(3,4-dimethoxyphenyl)-3-methylbutan-1-ol
CID 58450006
(1R,3R)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol;hydrochloride
CID 171237897
(1R,3R)-3-amino-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-ol;hydrochloride
CID 171237893
3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-ol
CID 112629915

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride?
The IUPAC name of (1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride (CID 171237565) is (1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride.
What is the SMILES notation for (1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride?
The canonical SMILES for (1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride is COc1ccc([C@@H](O)C[C@@H](N)C(F)(F)F)cc1OC.Cl.
What is the InChIKey of (1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride?
The InChIKey is KITDMBVPWLJHOT-IBYXRORRSA-N. The full InChI is InChI=1S/C12H16F3NO3.ClH/c1-18-9-4-3-7(5-10(9)19-2)8(17)6-11(16)12(13,14)15;/h3-5,8,11,17H,6,16H2,1-2H3;1H/t8-,11+;/m0./s1.
What are the key properties of (1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride?
(1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride has a molecular weight of 315.72 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride is sourced from PubChem (CID 171237565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).