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

C17H14F3N3O2 — CID 19330608

IUPAC2-methyl-3-[5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline
SMILESCc1c(N)cccc1-c1noc(-c2cccc(OCC(F)(F)F)c2)n1
InChIInChI=1S/C17H14F3N3O2/c1-10-13(6-3-7-14(10)21)15-22-16(25-23-15)11-4-2-5-12(8-11)24-9-17(18,19)20/h2-8H,9,21H2,1H3
InChIKeyXEHGZUTYINKZRR-UHFFFAOYSA-N
MW349.31 g/mol
LogP4.24
Rot. Bonds4

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

2-methyl-3-[5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 19330608) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is 2-methyl-3-[5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name2-methyl-3-[5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline
PubChem CID19330608
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Name2-methyl-3-[5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline
SMILESCc1c(N)cccc1-c1noc(-c2cccc(OCC(F)(F)F)c2)n1
InChIInChI=1S/C17H14F3N3O2/c1-10-13(6-3-7-14(10)21)15-22-16(25-23-15)11-4-2-5-12(8-11)24-9-17(18,19)20/h2-8H,9,21H2,1H3
InChIKeyXEHGZUTYINKZRR-UHFFFAOYSA-N
XLogP4.24
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]aniline
CID 19330506
3-(2,4-dichlorophenyl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole
CID 19326650
3-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330658
2-methyl-3-[5-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]aniline
CID 19330487
3-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330739
3-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330655
3-(4-methylphenyl)-5-(3-propoxyphenyl)-1,2,4-oxadiazole
CID 46300212
buta-1,3-diene;ethane;6-methyl-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-amine
CID 144668108
3-[5-[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330676
5-(4-methylphenyl)-3-(3-prop-2-enoxyphenyl)-1,2,4-oxadiazole
CID 46043984
5-(4-methylphenyl)-3-(3-phenylmethoxyphenyl)-1,2,4-oxadiazole
CID 42851376
6-[3-(2,2,2-trifluoroethoxy)phenyl]pyridazin-3-amine
CID 178065217

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 2-methyl-3-[5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline (CID 19330608) is 2-methyl-3-[5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 2-methyl-3-[5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 2-methyl-3-[5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline is Cc1c(N)cccc1-c1noc(-c2cccc(OCC(F)(F)F)c2)n1.
What is the InChIKey of 2-methyl-3-[5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is XEHGZUTYINKZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2/c1-10-13(6-3-7-14(10)21)15-22-16(25-23-15)11-4-2-5-12(8-11)24-9-17(18,19)20/h2-8H,9,21H2,1H3.
What are the key properties of 2-methyl-3-[5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline?
2-methyl-3-[5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 349.31 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 19330608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).