N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline

C17H16FN3O3 — CID 110653170

IUPACN-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline
SMILESCOc1ccc(-c2nnc(CNc3ccc(F)cc3)o2)cc1OC
InChIInChI=1S/C17H16FN3O3/c1-22-14-8-3-11(9-15(14)23-2)17-21-20-16(24-17)10-19-13-6-4-12(18)5-7-13/h3-9,19H,10H2,1-2H3
InChIKeyJDMZTBFONXXXAM-UHFFFAOYSA-N
MW329.33 g/mol
LogP3.51
Rot. Bonds6

About N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline

N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline (PubChem CID 110653170) has the molecular formula C17H16FN3O3 and a molecular weight of 329.33 g/mol. Its IUPAC name is N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline
PubChem CID110653170
Molecular FormulaC17H16FN3O3
Molecular Weight329.33 g/mol
Exact Mass329.12
IUPAC NameN-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline
SMILESCOc1ccc(-c2nnc(CNc3ccc(F)cc3)o2)cc1OC
InChIInChI=1S/C17H16FN3O3/c1-22-14-8-3-11(9-15(14)23-2)17-21-20-16(24-17)10-19-13-6-4-12(18)5-7-13/h3-9,19H,10H2,1-2H3
InChIKeyJDMZTBFONXXXAM-UHFFFAOYSA-N
XLogP3.51
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline?
The IUPAC name of N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline (CID 110653170) is N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline.
What is the SMILES notation for N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline?
The canonical SMILES for N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline is COc1ccc(-c2nnc(CNc3ccc(F)cc3)o2)cc1OC.
What is the InChIKey of N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline?
The InChIKey is JDMZTBFONXXXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3/c1-22-14-8-3-11(9-15(14)23-2)17-21-20-16(24-17)10-19-13-6-4-12(18)5-7-13/h3-9,19H,10H2,1-2H3.
What are the key properties of N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline?
N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline has a molecular weight of 329.33 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline is sourced from PubChem (CID 110653170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).