(2S)-1-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]-3-methoxypropan-2-ol

C13H20FNO3 — CID 100857627

IUPAC(2S)-1-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]-3-methoxypropan-2-ol
SMILESCOC[C@@H](O)CN(C)C[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C13H20FNO3/c1-15(7-12(16)9-18-2)8-13(17)10-3-5-11(14)6-4-10/h3-6,12-13,16-17H,7-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyFWXKOSUEYPFCKF-QWHCGFSZSA-N
MW257.31 g/mol
LogP0.80
Rot. Bonds7

About (2S)-1-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]-3-methoxypropan-2-ol

(2S)-1-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]-3-methoxypropan-2-ol (PubChem CID 100857627) has the molecular formula C13H20FNO3 and a molecular weight of 257.31 g/mol. Its IUPAC name is (2S)-1-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]-3-methoxypropan-2-ol
PubChem CID100857627
Molecular FormulaC13H20FNO3
Molecular Weight257.31 g/mol
Exact Mass257.14
IUPAC Name(2S)-1-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]-3-methoxypropan-2-ol
SMILESCOC[C@@H](O)CN(C)C[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C13H20FNO3/c1-15(7-12(16)9-18-2)8-13(17)10-3-5-11(14)6-4-10/h3-6,12-13,16-17H,7-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyFWXKOSUEYPFCKF-QWHCGFSZSA-N
XLogP0.80
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-3-[(2-hydroxy-3-methoxypropyl)-methylamino]propan-1-one
CID 62029566
1-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]-methylamino]-3-methoxypropan-2-ol
CID 79006411
1-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl-methylamino]-3-methoxypropan-2-ol
CID 62016142
1-[4-(aminomethyl)phenyl]-2-[(4-fluorophenyl)methyl-methylamino]ethanol
CID 43575790
1-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]-3-morpholin-4-ylpropan-2-ol
CID 111423789
1-(4-fluorophenyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylmethanesulfonamide
CID 54999330
1-[[2-(4-fluorophenyl)-2-hydroxyethyl]-propan-2-ylamino]propan-2-ol
CID 111107929
1-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 103883811
1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-methoxypropan-2-ol
CID 81348369
1-methoxy-3-[methyl(pyridin-4-ylmethyl)amino]propan-2-ol
CID 62016328
1-(4-bromophenyl)-2-[2-methoxyethyl(methyl)amino]ethanol
CID 110935898
5-fluoro-2-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzenecarbothioamide
CID 63293236

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]-3-methoxypropan-2-ol?
The IUPAC name of (2S)-1-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]-3-methoxypropan-2-ol (CID 100857627) is (2S)-1-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]-3-methoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]-3-methoxypropan-2-ol?
The canonical SMILES for (2S)-1-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]-3-methoxypropan-2-ol is COC[C@@H](O)CN(C)C[C@@H](O)c1ccc(F)cc1.
What is the InChIKey of (2S)-1-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]-3-methoxypropan-2-ol?
The InChIKey is FWXKOSUEYPFCKF-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H20FNO3/c1-15(7-12(16)9-18-2)8-13(17)10-3-5-11(14)6-4-10/h3-6,12-13,16-17H,7-9H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (2S)-1-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]-3-methoxypropan-2-ol?
(2S)-1-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]-3-methoxypropan-2-ol has a molecular weight of 257.31 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]-3-methoxypropan-2-ol is sourced from PubChem (CID 100857627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).