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

C17H14F3N3O — CID 110651760

IUPACN-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline
SMILESCc1ccc(-c2nnc(CNc3ccccc3C(F)(F)F)o2)cc1
InChIInChI=1S/C17H14F3N3O/c1-11-6-8-12(9-7-11)16-23-22-15(24-16)10-21-14-5-3-2-4-13(14)17(18,19)20/h2-9,21H,10H2,1H3
InChIKeyJFPLVUZWOWGTOF-UHFFFAOYSA-N
MW333.31 g/mol
LogP4.68
Rot. Bonds4

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

N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline (PubChem CID 110651760) has the molecular formula C17H14F3N3O and a molecular weight of 333.31 g/mol. Its IUPAC name is N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline
PubChem CID110651760
Molecular FormulaC17H14F3N3O
Molecular Weight333.31 g/mol
Exact Mass333.11
IUPAC NameN-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline
SMILESCc1ccc(-c2nnc(CNc3ccccc3C(F)(F)F)o2)cc1
InChIInChI=1S/C17H14F3N3O/c1-11-6-8-12(9-7-11)16-23-22-15(24-16)10-21-14-5-3-2-4-13(14)17(18,19)20/h2-9,21H,10H2,1H3
InChIKeyJFPLVUZWOWGTOF-UHFFFAOYSA-N
XLogP4.68
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110651735
2-ethyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110651725
2-tert-butyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652461
4-chloro-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline
CID 110652520
N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylaniline
CID 110652972
2-methoxy-5-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 18870594
2-bromo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 60683451
N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)aniline
CID 78795471
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,4-dimethylaniline
CID 110652448
1-(4-methylphenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 18870633
1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122455356
2-[[cyclohexyl(methyl)amino]methyl]-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 78795327

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline?
The IUPAC name of N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline (CID 110651760) is N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline is Cc1ccc(-c2nnc(CNc3ccccc3C(F)(F)F)o2)cc1.
What is the InChIKey of N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline?
The InChIKey is JFPLVUZWOWGTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O/c1-11-6-8-12(9-7-11)16-23-22-15(24-16)10-21-14-5-3-2-4-13(14)17(18,19)20/h2-9,21H,10H2,1H3.
What are the key properties of N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline?
N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline has a molecular weight of 333.31 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 110651760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).