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

C15H18F3N3O2 — CID 87028816

IUPACN-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propoxy-5-(trifluoromethyl)aniline
SMILESCCCOc1ccc(C(F)(F)F)cc1NCc1nc(CC)no1
InChIInChI=1S/C15H18F3N3O2/c1-3-7-22-12-6-5-10(15(16,17)18)8-11(12)19-9-14-20-13(4-2)21-23-14/h5-6,8,19H,3-4,7,9H2,1-2H3
InChIKeyQYIDORJOQHHDLO-UHFFFAOYSA-N
MW329.32 g/mol
LogP4.05
Rot. Bonds7

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

N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propoxy-5-(trifluoromethyl)aniline (PubChem CID 87028816) has the molecular formula C15H18F3N3O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propoxy-5-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propoxy-5-(trifluoromethyl)aniline
PubChem CID87028816
Molecular FormulaC15H18F3N3O2
Molecular Weight329.32 g/mol
Exact Mass329.14
IUPAC NameN-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propoxy-5-(trifluoromethyl)aniline
SMILESCCCOc1ccc(C(F)(F)F)cc1NCc1nc(CC)no1
InChIInChI=1S/C15H18F3N3O2/c1-3-7-22-12-6-5-10(15(16,17)18)8-11(12)19-9-14-20-13(4-2)21-23-14/h5-6,8,19H,3-4,7,9H2,1-2H3
InChIKeyQYIDORJOQHHDLO-UHFFFAOYSA-N
XLogP4.05
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propoxy-5-(trifluoromethyl)aniline?
The IUPAC name of N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propoxy-5-(trifluoromethyl)aniline (CID 87028816) is N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propoxy-5-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propoxy-5-(trifluoromethyl)aniline?
The canonical SMILES for N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propoxy-5-(trifluoromethyl)aniline is CCCOc1ccc(C(F)(F)F)cc1NCc1nc(CC)no1.
What is the InChIKey of N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propoxy-5-(trifluoromethyl)aniline?
The InChIKey is QYIDORJOQHHDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O2/c1-3-7-22-12-6-5-10(15(16,17)18)8-11(12)19-9-14-20-13(4-2)21-23-14/h5-6,8,19H,3-4,7,9H2,1-2H3.
What are the key properties of N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propoxy-5-(trifluoromethyl)aniline?
N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propoxy-5-(trifluoromethyl)aniline has a molecular weight of 329.32 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-propoxy-5-(trifluoromethyl)aniline is sourced from PubChem (CID 87028816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).