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

C14H18F3N3O2 — CID 144545214

IUPACethane;2-methyl-5-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESCC.Cc1ccc(-c2noc(COCC(F)(F)F)n2)cc1N
InChIInChI=1S/C12H12F3N3O2.C2H6/c1-7-2-3-8(4-9(7)16)11-17-10(20-18-11)5-19-6-12(13,14)15;1-2/h2-4H,5-6,16H2,1H3;1-2H3
InChIKeyRNTRBNNZAPFMOD-UHFFFAOYSA-N
MW317.31 g/mol
LogP3.73
Rot. Bonds4

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

ethane;2-methyl-5-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 144545214) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is ethane;2-methyl-5-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Nameethane;2-methyl-5-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]aniline
PubChem CID144545214
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Nameethane;2-methyl-5-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESCC.Cc1ccc(-c2noc(COCC(F)(F)F)n2)cc1N
InChIInChI=1S/C12H12F3N3O2.C2H6/c1-7-2-3-8(4-9(7)16)11-17-10(20-18-11)5-19-6-12(13,14)15;1-2/h2-4H,5-6,16H2,1H3;1-2H3
InChIKeyRNTRBNNZAPFMOD-UHFFFAOYSA-N
XLogP3.73
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 53.73
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

ethane;5-[5-(2-methoxyethoxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 144545178
4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;ethane
CID 144545200
1-ethyl-7-(methylamino)-3-[2-methyl-5-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one
CID 177307371
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(trifluoromethyl)benzoate
CID 46519572
N-[2-methyl-5-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]-7-(trihydroxymethyl)imidazo[1,2-a]pyridine-3-carboxamide
CID 144545153
5-[5-[2-[tert-butyl(diphenyl)silyl]oxy-3,3-difluoropropyl]-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 171795472
2-methyl-5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79954570
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline
CID 115112713
2-amino-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872390
2-methyl-5-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)aniline
CID 123988644
2-methyl-3-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]aniline
CID 19330506
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methylphenyl)acetate
CID 46517032

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-5-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of ethane;2-methyl-5-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]aniline (CID 144545214) is ethane;2-methyl-5-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for ethane;2-methyl-5-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for ethane;2-methyl-5-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]aniline is CC.Cc1ccc(-c2noc(COCC(F)(F)F)n2)cc1N.
What is the InChIKey of ethane;2-methyl-5-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is RNTRBNNZAPFMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2.C2H6/c1-7-2-3-8(4-9(7)16)11-17-10(20-18-11)5-19-6-12(13,14)15;1-2/h2-4H,5-6,16H2,1H3;1-2H3.
What are the key properties of ethane;2-methyl-5-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]aniline?
ethane;2-methyl-5-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 317.31 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-5-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 144545214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).