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

C17H14F3N3O2 — CID 110653577

IUPACN-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccccc1NCc1nnc(COc2ccccc2)o1
InChIInChI=1S/C17H14F3N3O2/c18-17(19,20)13-8-4-5-9-14(13)21-10-15-22-23-16(25-15)11-24-12-6-2-1-3-7-12/h1-9,21H,10-11H2
InChIKeyXARMGZXVZBCIFY-UHFFFAOYSA-N
MW349.31 g/mol
LogP4.28
Rot. Bonds6

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

N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline (PubChem CID 110653577) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline
PubChem CID110653577
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC NameN-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccccc1NCc1nnc(COc2ccccc2)o1
InChIInChI=1S/C17H14F3N3O2/c18-17(19,20)13-8-4-5-9-14(13)21-10-15-22-23-16(25-15)11-24-12-6-2-1-3-7-12/h1-9,21H,10-11H2
InChIKeyXARMGZXVZBCIFY-UHFFFAOYSA-N
XLogP4.28
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline?
The IUPAC name of N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline (CID 110653577) is N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline is FC(F)(F)c1ccccc1NCc1nnc(COc2ccccc2)o1.
What is the InChIKey of N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline?
The InChIKey is XARMGZXVZBCIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2/c18-17(19,20)13-8-4-5-9-14(13)21-10-15-22-23-16(25-15)11-24-12-6-2-1-3-7-12/h1-9,21H,10-11H2.
What are the key properties of N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline?
N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline has a molecular weight of 349.31 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 110653577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).