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

C14H16F3N3O — CID 79954373

IUPAC4-methyl-N-[2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
SMILESCc1ccc(NCCc2nc(CCC(F)(F)F)no2)cc1
InChIInChI=1S/C14H16F3N3O/c1-10-2-4-11(5-3-10)18-9-7-13-19-12(20-21-13)6-8-14(15,16)17/h2-5,18H,6-9H2,1H3
InChIKeyJHYQCGBAELGIQB-UHFFFAOYSA-N
MW299.30 g/mol
LogP3.53
Rot. Bonds6

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

4-methyl-N-[2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline (PubChem CID 79954373) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is 4-methyl-N-[2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline.

Molecular Properties

Compound Name4-methyl-N-[2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
PubChem CID79954373
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name4-methyl-N-[2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
SMILESCc1ccc(NCCc2nc(CCC(F)(F)F)no2)cc1
InChIInChI=1S/C14H16F3N3O/c1-10-2-4-11(5-3-10)18-9-7-13-19-12(20-21-13)6-8-14(15,16)17/h2-5,18H,6-9H2,1H3
InChIKeyJHYQCGBAELGIQB-UHFFFAOYSA-N
XLogP3.53
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The IUPAC name of 4-methyl-N-[2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline (CID 79954373) is 4-methyl-N-[2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline.
What is the SMILES notation for 4-methyl-N-[2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The canonical SMILES for 4-methyl-N-[2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline is Cc1ccc(NCCc2nc(CCC(F)(F)F)no2)cc1.
What is the InChIKey of 4-methyl-N-[2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The InChIKey is JHYQCGBAELGIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c1-10-2-4-11(5-3-10)18-9-7-13-19-12(20-21-13)6-8-14(15,16)17/h2-5,18H,6-9H2,1H3.
What are the key properties of 4-methyl-N-[2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
4-methyl-N-[2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline has a molecular weight of 299.30 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline is sourced from PubChem (CID 79954373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).