2-[2-hydroxyethyl-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]amino]ethanol

C17H24F3NO3 — CID 126830559

IUPAC2-[2-hydroxyethyl-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]amino]ethanol
SMILESOCCN(CCO)C[C@@H]1CCCO[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H24F3NO3/c18-17(19,20)15-5-3-13(4-6-15)16-14(2-1-11-24-16)12-21(7-9-22)8-10-23/h3-6,14,16,22-23H,1-2,7-12H2/t14-,16-/m0/s1
InChIKeyYFOMDAOENVUCPA-HOCLYGCPSA-N
MW347.38 g/mol
LogP2.46
Rot. Bonds7

About 2-[2-hydroxyethyl-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]amino]ethanol

2-[2-hydroxyethyl-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]amino]ethanol (PubChem CID 126830559) has the molecular formula C17H24F3NO3 and a molecular weight of 347.38 g/mol. Its IUPAC name is 2-[2-hydroxyethyl-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]amino]ethanol.

Molecular Properties

Compound Name2-[2-hydroxyethyl-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]amino]ethanol
PubChem CID126830559
Molecular FormulaC17H24F3NO3
Molecular Weight347.38 g/mol
Exact Mass347.17
IUPAC Name2-[2-hydroxyethyl-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]amino]ethanol
SMILESOCCN(CCO)C[C@@H]1CCCO[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H24F3NO3/c18-17(19,20)15-5-3-13(4-6-15)16-14(2-1-11-24-16)12-21(7-9-22)8-10-23/h3-6,14,16,22-23H,1-2,7-12H2/t14-,16-/m0/s1
InChIKeyYFOMDAOENVUCPA-HOCLYGCPSA-N
XLogP2.46
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]amino]ethanol?
The IUPAC name of 2-[2-hydroxyethyl-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]amino]ethanol (CID 126830559) is 2-[2-hydroxyethyl-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]amino]ethanol.
What is the SMILES notation for 2-[2-hydroxyethyl-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]amino]ethanol?
The canonical SMILES for 2-[2-hydroxyethyl-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]amino]ethanol is OCCN(CCO)C[C@@H]1CCCO[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-hydroxyethyl-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]amino]ethanol?
The InChIKey is YFOMDAOENVUCPA-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H24F3NO3/c18-17(19,20)15-5-3-13(4-6-15)16-14(2-1-11-24-16)12-21(7-9-22)8-10-23/h3-6,14,16,22-23H,1-2,7-12H2/t14-,16-/m0/s1.
What are the key properties of 2-[2-hydroxyethyl-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]amino]ethanol?
2-[2-hydroxyethyl-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]amino]ethanol has a molecular weight of 347.38 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]amino]ethanol is sourced from PubChem (CID 126830559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).