(2S)-1-methoxy-3-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol

C13H18F3NO3 — CID 110020509

IUPAC(2S)-1-methoxy-3-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol
SMILESCOC[C@@H](O)CNC(c1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C13H18F3NO3/c1-19-8-10(18)7-17-12(13(14,15)16)9-3-5-11(20-2)6-4-9/h3-6,10,12,17-18H,7-8H2,1-2H3/t10-,12?/m0/s1
InChIKeyZESZOBFYQSGACT-NUHJPDEHSA-N
MW293.29 g/mol
LogP1.90
Rot. Bonds7

About (2S)-1-methoxy-3-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol

(2S)-1-methoxy-3-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol (PubChem CID 110020509) has the molecular formula C13H18F3NO3 and a molecular weight of 293.29 g/mol. Its IUPAC name is (2S)-1-methoxy-3-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-methoxy-3-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol
PubChem CID110020509
Molecular FormulaC13H18F3NO3
Molecular Weight293.29 g/mol
Exact Mass293.12
IUPAC Name(2S)-1-methoxy-3-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol
SMILESCOC[C@@H](O)CNC(c1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C13H18F3NO3/c1-19-8-10(18)7-17-12(13(14,15)16)9-3-5-11(20-2)6-4-9/h3-6,10,12,17-18H,7-8H2,1-2H3/t10-,12?/m0/s1
InChIKeyZESZOBFYQSGACT-NUHJPDEHSA-N
XLogP1.90
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-methoxy-3-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol with MolForge

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Related Compounds

(2S)-1-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-methoxypropan-2-ol
CID 110020517
(1S)-N-benzyl-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanamine
CID 97184376
(1R)-N-benzyl-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanamine
CID 97184377
1,3-bis[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol
CID 71136549
(2S)-1-methoxy-3-(4-methoxyphenyl)propan-2-ol
CID 101107331
(1R)-2,2,2-trifluoro-N-[(4-methoxyphenyl)methyl]-1-phenylethanamine
CID 134943527
1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-methoxypropan-2-ol
CID 81348369
2,2,2-trifluoro-1-(4-methoxyphenyl)-N-[(1-methylimidazol-2-yl)methyl]ethanamine
CID 75484161
1-(4-methoxyphenoxy)-3-(pentan-3-ylamino)propan-2-ol
CID 60635112
(2R)-1-[4-[(1R)-1-hydroxy-2-methoxyethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 12760476
1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methoxypropan-2-ol
CID 63928817
(2R)-1,1,1-trifluoro-4-[4-[[(2R)-2-hydroxy-3-methoxypropyl]amino]phenoxy]butan-2-ol
CID 15410313

Frequently Asked Questions

What is the IUPAC name of (2S)-1-methoxy-3-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol?
The IUPAC name of (2S)-1-methoxy-3-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol (CID 110020509) is (2S)-1-methoxy-3-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-methoxy-3-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-methoxy-3-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol is COC[C@@H](O)CNC(c1ccc(OC)cc1)C(F)(F)F.
What is the InChIKey of (2S)-1-methoxy-3-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol?
The InChIKey is ZESZOBFYQSGACT-NUHJPDEHSA-N. The full InChI is InChI=1S/C13H18F3NO3/c1-19-8-10(18)7-17-12(13(14,15)16)9-3-5-11(20-2)6-4-9/h3-6,10,12,17-18H,7-8H2,1-2H3/t10-,12?/m0/s1.
What are the key properties of (2S)-1-methoxy-3-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol?
(2S)-1-methoxy-3-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol has a molecular weight of 293.29 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methoxy-3-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol is sourced from PubChem (CID 110020509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).