2,6-dimethyl-N-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]aniline

C12H12F3N3O — CID 23462176

IUPAC2,6-dimethyl-N-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESCc1cccc(C)c1NCc1nnc(C(F)(F)F)o1
InChIInChI=1S/C12H12F3N3O/c1-7-4-3-5-8(2)10(7)16-6-9-17-18-11(19-9)12(13,14)15/h3-5,16H,6H2,1-2H3
InChIKeyOXPIPDBGFFAWLS-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.32
Rot. Bonds3

About 2,6-dimethyl-N-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]aniline

2,6-dimethyl-N-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (PubChem CID 23462176) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 2,6-dimethyl-N-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name2,6-dimethyl-N-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
PubChem CID23462176
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name2,6-dimethyl-N-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESCc1cccc(C)c1NCc1nnc(C(F)(F)F)o1
InChIInChI=1S/C12H12F3N3O/c1-7-4-3-5-8(2)10(7)16-6-9-17-18-11(19-9)12(13,14)15/h3-5,16H,6H2,1-2H3
InChIKeyOXPIPDBGFFAWLS-UHFFFAOYSA-N
XLogP3.32
TPSA50.95 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 ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-N-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The IUPAC name of 2,6-dimethyl-N-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (CID 23462176) is 2,6-dimethyl-N-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.
What is the SMILES notation for 2,6-dimethyl-N-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The canonical SMILES for 2,6-dimethyl-N-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is Cc1cccc(C)c1NCc1nnc(C(F)(F)F)o1.
What is the InChIKey of 2,6-dimethyl-N-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The InChIKey is OXPIPDBGFFAWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-7-4-3-5-8(2)10(7)16-6-9-17-18-11(19-9)12(13,14)15/h3-5,16H,6H2,1-2H3.
What are the key properties of 2,6-dimethyl-N-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
2,6-dimethyl-N-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]aniline has a molecular weight of 271.24 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-N-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is sourced from PubChem (CID 23462176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).