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

C12H12F3N3O — CID 10754567

IUPAC2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILESNCCc1nc(Cc2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)9-3-1-8(2-4-9)7-10-17-11(5-6-16)19-18-10/h1-4H,5-7,16H2
InChIKeyYXCBYHDLHSVUFU-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.18
Rot. Bonds4

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

2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanamine (PubChem CID 10754567) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanamine.

Molecular Properties

Compound Name2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanamine
PubChem CID10754567
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILESNCCc1nc(Cc2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)9-3-1-8(2-4-9)7-10-17-11(5-6-16)19-18-10/h1-4H,5-7,16H2
InChIKeyYXCBYHDLHSVUFU-UHFFFAOYSA-N
XLogP2.18
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The IUPAC name of 2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanamine (CID 10754567) is 2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanamine.
What is the SMILES notation for 2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The canonical SMILES for 2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanamine is NCCc1nc(Cc2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of 2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The InChIKey is YXCBYHDLHSVUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c13-12(14,15)9-3-1-8(2-4-9)7-10-17-11(5-6-16)19-18-10/h1-4H,5-7,16H2.
What are the key properties of 2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanamine has a molecular weight of 271.24 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethanamine is sourced from PubChem (CID 10754567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).