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

C18H16F3N3O2 — CID 19330506

IUPAC2-methyl-3-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]aniline
SMILESCc1c(N)cccc1-c1noc(-c2cccc(COCC(F)(F)F)c2)n1
InChIInChI=1S/C18H16F3N3O2/c1-11-14(6-3-7-15(11)22)16-23-17(26-24-16)13-5-2-4-12(8-13)9-25-10-18(19,20)21/h2-8H,9-10,22H2,1H3
InChIKeyQSHJFMLEPBKULH-UHFFFAOYSA-N
MW363.34 g/mol
LogP4.37
Rot. Bonds5

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

2-methyl-3-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 19330506) has the molecular formula C18H16F3N3O2 and a molecular weight of 363.34 g/mol. Its IUPAC name is 2-methyl-3-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name2-methyl-3-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]aniline
PubChem CID19330506
Molecular FormulaC18H16F3N3O2
Molecular Weight363.34 g/mol
Exact Mass363.12
IUPAC Name2-methyl-3-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]aniline
SMILESCc1c(N)cccc1-c1noc(-c2cccc(COCC(F)(F)F)c2)n1
InChIInChI=1S/C18H16F3N3O2/c1-11-14(6-3-7-15(11)22)16-23-17(26-24-16)13-5-2-4-12(8-13)9-25-10-18(19,20)21/h2-8H,9-10,22H2,1H3
InChIKeyQSHJFMLEPBKULH-UHFFFAOYSA-N
XLogP4.37
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 54.37
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-trifluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline
CID 19330608
2-methyl-3-[5-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]aniline
CID 19330487
3-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330658
3-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330655
3-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330739
2-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 63795660
2-amino-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872390
[3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 104788905
ethane;2-methyl-5-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]aniline
CID 144545214
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(2,2,2-trifluoroethoxymethyl)benzoate
CID 19293958
3-[3-(2-methoxyethoxymethyl)phenyl]-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole
CID 59495636
methyl 2-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate
CID 19542538

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 2-methyl-3-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]aniline (CID 19330506) is 2-methyl-3-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 2-methyl-3-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 2-methyl-3-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]aniline is Cc1c(N)cccc1-c1noc(-c2cccc(COCC(F)(F)F)c2)n1.
What is the InChIKey of 2-methyl-3-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is QSHJFMLEPBKULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2/c1-11-14(6-3-7-15(11)22)16-23-17(26-24-16)13-5-2-4-12(8-13)9-25-10-18(19,20)21/h2-8H,9-10,22H2,1H3.
What are the key properties of 2-methyl-3-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]aniline?
2-methyl-3-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 363.34 g/mol, XLogP of 4.37, 5 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-trifluoroethoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 19330506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).