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

C12H12F3N3O2 — CID 10589349

IUPAC(2S)-2-amino-2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanol
SMILESN[C@@H](CO)c1nc(Cc2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C12H12F3N3O2/c13-12(14,15)8-3-1-7(2-4-8)5-10-17-11(20-18-10)9(16)6-19/h1-4,9,19H,5-6,16H2/t9-/m0/s1
InChIKeyFCMQONUVPDNMHR-VIFPVBQESA-N
MW287.24 g/mol
LogP1.67
Rot. Bonds4

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

(2S)-2-amino-2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanol (PubChem CID 10589349) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is (2S)-2-amino-2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanol.

Molecular Properties

Compound Name(2S)-2-amino-2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanol
PubChem CID10589349
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Name(2S)-2-amino-2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanol
SMILESN[C@@H](CO)c1nc(Cc2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C12H12F3N3O2/c13-12(14,15)8-3-1-7(2-4-8)5-10-17-11(20-18-10)9(16)6-19/h1-4,9,19H,5-6,16H2/t9-/m0/s1
InChIKeyFCMQONUVPDNMHR-VIFPVBQESA-N
XLogP1.67
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanol?
The IUPAC name of (2S)-2-amino-2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanol (CID 10589349) is (2S)-2-amino-2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanol.
What is the SMILES notation for (2S)-2-amino-2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanol?
The canonical SMILES for (2S)-2-amino-2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanol is N[C@@H](CO)c1nc(Cc2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of (2S)-2-amino-2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanol?
The InChIKey is FCMQONUVPDNMHR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12F3N3O2/c13-12(14,15)8-3-1-7(2-4-8)5-10-17-11(20-18-10)9(16)6-19/h1-4,9,19H,5-6,16H2/t9-/m0/s1.
What are the key properties of (2S)-2-amino-2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanol?
(2S)-2-amino-2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanol has a molecular weight of 287.24 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanol is sourced from PubChem (CID 10589349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).