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

C16H9F6N3O — CID 175184749

IUPAC3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]aniline
SMILESFC(F)(F)c1cccc(Nc2cccc(-c3noc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C16H9F6N3O/c17-15(18,19)10-4-2-6-12(8-10)23-11-5-1-3-9(7-11)13-24-14(26-25-13)16(20,21)22/h1-8,23H
InChIKeyPLFJXFMFLMGIQU-UHFFFAOYSA-N
MW373.26 g/mol
LogP5.52
Rot. Bonds3

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

3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]aniline (PubChem CID 175184749) has the molecular formula C16H9F6N3O and a molecular weight of 373.26 g/mol. Its IUPAC name is 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]aniline
PubChem CID175184749
Molecular FormulaC16H9F6N3O
Molecular Weight373.26 g/mol
Exact Mass373.06
IUPAC Name3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]aniline
SMILESFC(F)(F)c1cccc(Nc2cccc(-c3noc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C16H9F6N3O/c17-15(18,19)10-4-2-6-12(8-10)23-11-5-1-3-9(7-11)13-24-14(26-25-13)16(20,21)22/h1-8,23H
InChIKeyPLFJXFMFLMGIQU-UHFFFAOYSA-N
XLogP5.52
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.26
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-(trifluoromethyl)aniline
CID 175179342
3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90464045
1-propan-2-yl-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 54470353
N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]aniline
CID 142703833
2-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanamine
CID 123768629
3-phenyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 19324593
3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 46365646
5-(3-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 5191480
1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 160570810
1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]iminothiane 1-oxide
CID 152578545
N-methyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 6471602
4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 79191685

Frequently Asked Questions

What is the IUPAC name of 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]aniline (CID 175184749) is 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]aniline is FC(F)(F)c1cccc(Nc2cccc(-c3noc(C(F)(F)F)n3)c2)c1.
What is the InChIKey of 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]aniline?
The InChIKey is PLFJXFMFLMGIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F6N3O/c17-15(18,19)10-4-2-6-12(8-10)23-11-5-1-3-9(7-11)13-24-14(26-25-13)16(20,21)22/h1-8,23H.
What are the key properties of 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]aniline?
3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]aniline has a molecular weight of 373.26 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 175184749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).