3-chloro-4-fluoro-N-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline

C18H17ClFN3O4 — CID 155817272

IUPAC3-chloro-4-fluoro-N-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESCOc1cc(-c2nnc(CNc3ccc(F)c(Cl)c3)o2)cc(OC)c1OC
InChIInChI=1S/C18H17ClFN3O4/c1-24-14-6-10(7-15(25-2)17(14)26-3)18-23-22-16(27-18)9-21-11-4-5-13(20)12(19)8-11/h4-8,21H,9H2,1-3H3
InChIKeyHGCQTTSSVFTFQE-UHFFFAOYSA-N
MW393.80 g/mol
LogP4.17
Rot. Bonds7

About 3-chloro-4-fluoro-N-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline

3-chloro-4-fluoro-N-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (PubChem CID 155817272) has the molecular formula C18H17ClFN3O4 and a molecular weight of 393.80 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
PubChem CID155817272
Molecular FormulaC18H17ClFN3O4
Molecular Weight393.80 g/mol
Exact Mass393.09
IUPAC Name3-chloro-4-fluoro-N-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESCOc1cc(-c2nnc(CNc3ccc(F)c(Cl)c3)o2)cc(OC)c1OC
InChIInChI=1S/C18H17ClFN3O4/c1-24-14-6-10(7-15(25-2)17(14)26-3)18-23-22-16(27-18)9-21-11-4-5-13(20)12(19)8-11/h4-8,21H,9H2,1-3H3
InChIKeyHGCQTTSSVFTFQE-UHFFFAOYSA-N
XLogP4.17
TPSA78.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.80
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The IUPAC name of 3-chloro-4-fluoro-N-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (CID 155817272) is 3-chloro-4-fluoro-N-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is COc1cc(-c2nnc(CNc3ccc(F)c(Cl)c3)o2)cc(OC)c1OC.
What is the InChIKey of 3-chloro-4-fluoro-N-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The InChIKey is HGCQTTSSVFTFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O4/c1-24-14-6-10(7-15(25-2)17(14)26-3)18-23-22-16(27-18)9-21-11-4-5-13(20)12(19)8-11/h4-8,21H,9H2,1-3H3.
What are the key properties of 3-chloro-4-fluoro-N-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
3-chloro-4-fluoro-N-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline has a molecular weight of 393.80 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is sourced from PubChem (CID 155817272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).