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

C10H8F3N3O — CID 55226163

IUPAC5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-amine
SMILESNc1noc(Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C10H8F3N3O/c11-10(12,13)7-3-1-6(2-4-7)5-8-15-9(14)16-17-8/h1-4H,5H2,(H2,14,16)
InChIKeyYMOBTPXQBCEKOH-UHFFFAOYSA-N
MW243.19 g/mol
LogP2.26
Rot. Bonds2

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

5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-amine (PubChem CID 55226163) has the molecular formula C10H8F3N3O and a molecular weight of 243.19 g/mol. Its IUPAC name is 5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-amine.

Molecular Properties

Compound Name5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-amine
PubChem CID55226163
Molecular FormulaC10H8F3N3O
Molecular Weight243.19 g/mol
Exact Mass243.06
IUPAC Name5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-amine
SMILESNc1noc(Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C10H8F3N3O/c11-10(12,13)7-3-1-6(2-4-7)5-8-15-9(14)16-17-8/h1-4H,5H2,(H2,14,16)
InChIKeyYMOBTPXQBCEKOH-UHFFFAOYSA-N
XLogP2.26
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-amine?
The IUPAC name of 5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-amine (CID 55226163) is 5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-amine.
What is the SMILES notation for 5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-amine?
The canonical SMILES for 5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-amine is Nc1noc(Cc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-amine?
The InChIKey is YMOBTPXQBCEKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O/c11-10(12,13)7-3-1-6(2-4-7)5-8-15-9(14)16-17-8/h1-4H,5H2,(H2,14,16).
What are the key properties of 5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-amine?
5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-amine has a molecular weight of 243.19 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-amine is sourced from PubChem (CID 55226163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).