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

C12H12F3N3O3 — CID 145159612

IUPAC(2S)-2-(methylamino)-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol
SMILESCN[C@@H](CO)c1nc(-c2ccc(OC(F)(F)F)cc2)no1
InChIInChI=1S/C12H12F3N3O3/c1-16-9(6-19)11-17-10(18-21-11)7-2-4-8(5-3-7)20-12(13,14)15/h2-5,9,16,19H,6H2,1H3/t9-/m0/s1
InChIKeyDTNIOBMVTWNSMF-VIFPVBQESA-N
MW303.24 g/mol
LogP1.89
Rot. Bonds5

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

(2S)-2-(methylamino)-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol (PubChem CID 145159612) has the molecular formula C12H12F3N3O3 and a molecular weight of 303.24 g/mol. Its IUPAC name is (2S)-2-(methylamino)-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol.

Molecular Properties

Compound Name(2S)-2-(methylamino)-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol
PubChem CID145159612
Molecular FormulaC12H12F3N3O3
Molecular Weight303.24 g/mol
Exact Mass303.08
IUPAC Name(2S)-2-(methylamino)-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol
SMILESCN[C@@H](CO)c1nc(-c2ccc(OC(F)(F)F)cc2)no1
InChIInChI=1S/C12H12F3N3O3/c1-16-9(6-19)11-17-10(18-21-11)7-2-4-8(5-3-7)20-12(13,14)15/h2-5,9,16,19H,6H2,1H3/t9-/m0/s1
InChIKeyDTNIOBMVTWNSMF-VIFPVBQESA-N
XLogP1.89
TPSA80.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 134205298
3-fluoro-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 122581882
N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclohexa-1,5-diene-1-carboxamide
CID 167046726
N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxyethyl]-4-fluorobenzamide
CID 134228377
5-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 2741809
1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 55137901
3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carbohydrazide
CID 2744635
N-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 29152262
N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]-4-(trifluoromethoxy)benzamide
CID 51133659
5-(chloromethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 50928509
tert-butyl-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid
CID 134205414
3-methyl-1-propan-2-yl-N-[(1S)-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-4-carboxamide
CID 167186116

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol?
The IUPAC name of (2S)-2-(methylamino)-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol (CID 145159612) is (2S)-2-(methylamino)-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol.
What is the SMILES notation for (2S)-2-(methylamino)-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol?
The canonical SMILES for (2S)-2-(methylamino)-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol is CN[C@@H](CO)c1nc(-c2ccc(OC(F)(F)F)cc2)no1.
What is the InChIKey of (2S)-2-(methylamino)-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol?
The InChIKey is DTNIOBMVTWNSMF-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12F3N3O3/c1-16-9(6-19)11-17-10(18-21-11)7-2-4-8(5-3-7)20-12(13,14)15/h2-5,9,16,19H,6H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol?
(2S)-2-(methylamino)-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol has a molecular weight of 303.24 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol is sourced from PubChem (CID 145159612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).