4-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline

C12H12F3N3O — CID 79954871

IUPAC4-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESNc1ccc(Cc2nc(CCC(F)(F)F)no2)cc1
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)6-5-10-17-11(19-18-10)7-8-1-3-9(16)4-2-8/h1-4H,5-7,16H2
InChIKeyFIKBWKIIWONFDN-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.74
Rot. Bonds4

About 4-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline

4-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 79954871) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 4-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID79954871
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name4-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESNc1ccc(Cc2nc(CCC(F)(F)F)no2)cc1
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)6-5-10-17-11(19-18-10)7-8-1-3-9(16)4-2-8/h1-4H,5-7,16H2
InChIKeyFIKBWKIIWONFDN-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 4-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 79954871) is 4-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 4-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 4-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is Nc1ccc(Cc2nc(CCC(F)(F)F)no2)cc1.
What is the InChIKey of 4-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is FIKBWKIIWONFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c13-12(14,15)6-5-10-17-11(19-18-10)7-8-1-3-9(16)4-2-8/h1-4H,5-7,16H2.
What are the key properties of 4-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
4-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 271.24 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 79954871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).