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

C12H12F3N3O — CID 10540019

IUPAC(1S)-1-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILESC[C@H](N)c1nc(Cc2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C12H12F3N3O/c1-7(16)11-17-10(18-19-11)6-8-3-2-4-9(5-8)12(13,14)15/h2-5,7H,6,16H2,1H3/t7-/m0/s1
InChIKeyDAXWUHVXSSNZJQ-ZETCQYMHSA-N
MW271.24 g/mol
LogP2.70
Rot. Bonds3

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

(1S)-1-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanamine (PubChem CID 10540019) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is (1S)-1-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanamine
PubChem CID10540019
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name(1S)-1-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILESC[C@H](N)c1nc(Cc2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C12H12F3N3O/c1-7(16)11-17-10(18-19-11)6-8-3-2-4-9(5-8)12(13,14)15/h2-5,7H,6,16H2,1H3/t7-/m0/s1
InChIKeyDAXWUHVXSSNZJQ-ZETCQYMHSA-N
XLogP2.70
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The IUPAC name of (1S)-1-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanamine (CID 10540019) is (1S)-1-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanamine.
What is the SMILES notation for (1S)-1-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The canonical SMILES for (1S)-1-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanamine is C[C@H](N)c1nc(Cc2cccc(C(F)(F)F)c2)no1.
What is the InChIKey of (1S)-1-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The InChIKey is DAXWUHVXSSNZJQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-7(16)11-17-10(18-19-11)6-8-3-2-4-9(5-8)12(13,14)15/h2-5,7H,6,16H2,1H3/t7-/m0/s1.
What are the key properties of (1S)-1-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
(1S)-1-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanamine has a molecular weight of 271.24 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanamine is sourced from PubChem (CID 10540019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).