(2S,3S)-3-amino-3-(3,4-dimethoxyphenyl)-1,1,1-trifluoropropan-2-ol

C11H14F3NO3 — CID 171162207

IUPAC(2S,3S)-3-amino-3-(3,4-dimethoxyphenyl)-1,1,1-trifluoropropan-2-ol
SMILESCOc1ccc([C@H](N)[C@H](O)C(F)(F)F)cc1OC
InChIInChI=1S/C11H14F3NO3/c1-17-7-4-3-6(5-8(7)18-2)9(15)10(16)11(12,13)14/h3-5,9-10,16H,15H2,1-2H3/t9-,10-/m0/s1
InChIKeyVJBZDVZXXWVUCO-UWVGGRQHSA-N
MW265.23 g/mol
LogP1.63
Rot. Bonds4

About (2S,3S)-3-amino-3-(3,4-dimethoxyphenyl)-1,1,1-trifluoropropan-2-ol

(2S,3S)-3-amino-3-(3,4-dimethoxyphenyl)-1,1,1-trifluoropropan-2-ol (PubChem CID 171162207) has the molecular formula C11H14F3NO3 and a molecular weight of 265.23 g/mol. Its IUPAC name is (2S,3S)-3-amino-3-(3,4-dimethoxyphenyl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S,3S)-3-amino-3-(3,4-dimethoxyphenyl)-1,1,1-trifluoropropan-2-ol
PubChem CID171162207
Molecular FormulaC11H14F3NO3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Name(2S,3S)-3-amino-3-(3,4-dimethoxyphenyl)-1,1,1-trifluoropropan-2-ol
SMILESCOc1ccc([C@H](N)[C@H](O)C(F)(F)F)cc1OC
InChIInChI=1S/C11H14F3NO3/c1-17-7-4-3-6(5-8(7)18-2)9(15)10(16)11(12,13)14/h3-5,9-10,16H,15H2,1-2H3/t9-,10-/m0/s1
InChIKeyVJBZDVZXXWVUCO-UWVGGRQHSA-N
XLogP1.63
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-3-amino-3-(3,4-dimethoxyphenyl)-1,1,1-trifluoropropan-2-ol
CID 171160776
5-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2-methoxyphenol
CID 171160755
(1S)-1-(3,4-dimethoxyphenyl)-2,2-difluoroethanamine
CID 28973213
(1R,2S)-1-amino-1-(3,4-dimethoxyphenyl)-3-methylbutan-2-ol
CID 171160772
(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
1,2,2-tris(3,4-dimethoxyphenyl)ethanamine
CID 11396841
(2R,3R)-3-amino-1,1,1-trifluoro-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-ol
CID 171263558
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
2-(3,4-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine
CID 70589172
(1S,2R)-1-amino-1-(3,4-dimethoxyphenyl)pentan-2-ol;hydrochloride
CID 171162200
(1S,2R)-1-amino-1-(4-chloro-3-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171270141

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-3-(3,4-dimethoxyphenyl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S,3S)-3-amino-3-(3,4-dimethoxyphenyl)-1,1,1-trifluoropropan-2-ol (CID 171162207) is (2S,3S)-3-amino-3-(3,4-dimethoxyphenyl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S,3S)-3-amino-3-(3,4-dimethoxyphenyl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S,3S)-3-amino-3-(3,4-dimethoxyphenyl)-1,1,1-trifluoropropan-2-ol is COc1ccc([C@H](N)[C@H](O)C(F)(F)F)cc1OC.
What is the InChIKey of (2S,3S)-3-amino-3-(3,4-dimethoxyphenyl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is VJBZDVZXXWVUCO-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H14F3NO3/c1-17-7-4-3-6(5-8(7)18-2)9(15)10(16)11(12,13)14/h3-5,9-10,16H,15H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of (2S,3S)-3-amino-3-(3,4-dimethoxyphenyl)-1,1,1-trifluoropropan-2-ol?
(2S,3S)-3-amino-3-(3,4-dimethoxyphenyl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 265.23 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-3-(3,4-dimethoxyphenyl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 171162207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).