3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline

C12H12F3N3O — CID 61235851

IUPAC3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline
SMILESCC(C)c1noc(-c2cc(N)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H12F3N3O/c1-6(2)10-17-11(19-18-10)7-3-8(12(13,14)15)5-9(16)4-7/h3-6H,16H2,1-2H3
InChIKeyDLBLNWKRRDHVOQ-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.46
Rot. Bonds2

About 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline

3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline (PubChem CID 61235851) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline
PubChem CID61235851
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline
SMILESCC(C)c1noc(-c2cc(N)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H12F3N3O/c1-6(2)10-17-11(19-18-10)7-3-8(12(13,14)15)5-9(16)4-7/h3-6H,16H2,1-2H3
InChIKeyDLBLNWKRRDHVOQ-UHFFFAOYSA-N
XLogP3.46
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline (CID 61235851) is 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline is CC(C)c1noc(-c2cc(N)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline?
The InChIKey is DLBLNWKRRDHVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-6(2)10-17-11(19-18-10)7-3-8(12(13,14)15)5-9(16)4-7/h3-6H,16H2,1-2H3.
What are the key properties of 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline?
3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline has a molecular weight of 271.24 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 61235851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).