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

C16H12F3N3O — CID 78795471

IUPACN-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NCc2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C16H12F3N3O/c17-16(18,19)12-6-8-13(9-7-12)20-10-14-21-22-15(23-14)11-4-2-1-3-5-11/h1-9,20H,10H2
InChIKeyCHCUMHOTKQEBGY-UHFFFAOYSA-N
MW319.29 g/mol
LogP4.37
Rot. Bonds4

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

N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)aniline (PubChem CID 78795471) has the molecular formula C16H12F3N3O and a molecular weight of 319.29 g/mol. Its IUPAC name is N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)aniline
PubChem CID78795471
Molecular FormulaC16H12F3N3O
Molecular Weight319.29 g/mol
Exact Mass319.09
IUPAC NameN-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NCc2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C16H12F3N3O/c17-16(18,19)12-6-8-13(9-7-12)20-10-14-21-22-15(23-14)11-4-2-1-3-5-11/h1-9,20H,10H2
InChIKeyCHCUMHOTKQEBGY-UHFFFAOYSA-N
XLogP4.37
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(trifluoromethyl)aniline
CID 78795445
N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyridin-4-amine
CID 5122987
4-tert-butyl-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110651876
4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]benzamide
CID 78793084
4-chloro-3-fluoro-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 62132332
4-chloro-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 14567182
3,4-dimethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 18870590
N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 110410091
4-tert-butyl-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652825
2-(2,2-dimethylpropyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 91525485
N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenoxyaniline
CID 110653037
3-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pentan-3-amine
CID 103746773

Frequently Asked Questions

What is the IUPAC name of N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)aniline (CID 78795471) is N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)aniline is FC(F)(F)c1ccc(NCc2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)aniline?
The InChIKey is CHCUMHOTKQEBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O/c17-16(18,19)12-6-8-13(9-7-12)20-10-14-21-22-15(23-14)11-4-2-1-3-5-11/h1-9,20H,10H2.
What are the key properties of N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)aniline?
N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)aniline has a molecular weight of 319.29 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 78795471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).