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

C17H15ClFN3O3 — CID 110653178

IUPAC3-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline
SMILESCOc1ccc(-c2nnc(CNc3ccc(F)c(Cl)c3)o2)cc1OC
InChIInChI=1S/C17H15ClFN3O3/c1-23-14-6-3-10(7-15(14)24-2)17-22-21-16(25-17)9-20-11-4-5-13(19)12(18)8-11/h3-8,20H,9H2,1-2H3
InChIKeyJIWVQHWGFFHLBQ-UHFFFAOYSA-N
MW363.78 g/mol
LogP4.16
Rot. Bonds6

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

3-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline (PubChem CID 110653178) has the molecular formula C17H15ClFN3O3 and a molecular weight of 363.78 g/mol. Its IUPAC name is 3-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline.

Molecular Properties

Compound Name3-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline
PubChem CID110653178
Molecular FormulaC17H15ClFN3O3
Molecular Weight363.78 g/mol
Exact Mass363.08
IUPAC Name3-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline
SMILESCOc1ccc(-c2nnc(CNc3ccc(F)c(Cl)c3)o2)cc1OC
InChIInChI=1S/C17H15ClFN3O3/c1-23-14-6-3-10(7-15(14)24-2)17-22-21-16(25-17)9-20-11-4-5-13(19)12(18)8-11/h3-8,20H,9H2,1-2H3
InChIKeyJIWVQHWGFFHLBQ-UHFFFAOYSA-N
XLogP4.16
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.78
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline?
The IUPAC name of 3-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline (CID 110653178) is 3-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline.
What is the SMILES notation for 3-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline?
The canonical SMILES for 3-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline is COc1ccc(-c2nnc(CNc3ccc(F)c(Cl)c3)o2)cc1OC.
What is the InChIKey of 3-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline?
The InChIKey is JIWVQHWGFFHLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O3/c1-23-14-6-3-10(7-15(14)24-2)17-22-21-16(25-17)9-20-11-4-5-13(19)12(18)8-11/h3-8,20H,9H2,1-2H3.
What are the key properties of 3-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline?
3-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline has a molecular weight of 363.78 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline is sourced from PubChem (CID 110653178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).