(2S)-2-(methylamino)-2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanol

C13H14F3N3O2 — CID 134228253

IUPAC(2S)-2-(methylamino)-2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanol
SMILESCN[C@@H](CO)c1nc(Cc2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C13H14F3N3O2/c1-17-10(7-20)12-18-11(19-21-12)6-8-2-4-9(5-3-8)13(14,15)16/h2-5,10,17,20H,6-7H2,1H3/t10-/m0/s1
InChIKeyHWVVKSONFCJBNX-JTQLQIEISA-N
MW301.27 g/mol
LogP1.93
Rot. Bonds5

About (2S)-2-(methylamino)-2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanol

(2S)-2-(methylamino)-2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanol (PubChem CID 134228253) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is (2S)-2-(methylamino)-2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanol.

Molecular Properties

Compound Name(2S)-2-(methylamino)-2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanol
PubChem CID134228253
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name(2S)-2-(methylamino)-2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanol
SMILESCN[C@@H](CO)c1nc(Cc2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C13H14F3N3O2/c1-17-10(7-20)12-18-11(19-21-12)6-8-2-4-9(5-3-8)13(14,15)16/h2-5,10,17,20H,6-7H2,1H3/t10-/m0/s1
InChIKeyHWVVKSONFCJBNX-JTQLQIEISA-N
XLogP1.93
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanol?
The IUPAC name of (2S)-2-(methylamino)-2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanol (CID 134228253) is (2S)-2-(methylamino)-2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanol.
What is the SMILES notation for (2S)-2-(methylamino)-2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanol?
The canonical SMILES for (2S)-2-(methylamino)-2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanol is CN[C@@H](CO)c1nc(Cc2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of (2S)-2-(methylamino)-2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanol?
The InChIKey is HWVVKSONFCJBNX-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-17-10(7-20)12-18-11(19-21-12)6-8-2-4-9(5-3-8)13(14,15)16/h2-5,10,17,20H,6-7H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanol?
(2S)-2-(methylamino)-2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanol has a molecular weight of 301.27 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanol is sourced from PubChem (CID 134228253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).