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

C18H15ClF3N3O3 — CID 110653230

IUPAC4-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)aniline
SMILESCOc1ccc(-c2nnc(CNc3ccc(Cl)c(C(F)(F)F)c3)o2)cc1OC
InChIInChI=1S/C18H15ClF3N3O3/c1-26-14-6-3-10(7-15(14)27-2)17-25-24-16(28-17)9-23-11-4-5-13(19)12(8-11)18(20,21)22/h3-8,23H,9H2,1-2H3
InChIKeyDRTGQIRXHDQIKO-UHFFFAOYSA-N
MW413.78 g/mol
LogP5.04
Rot. Bonds6

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

4-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)aniline (PubChem CID 110653230) has the molecular formula C18H15ClF3N3O3 and a molecular weight of 413.78 g/mol. Its IUPAC name is 4-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)aniline
PubChem CID110653230
Molecular FormulaC18H15ClF3N3O3
Molecular Weight413.78 g/mol
Exact Mass413.08
IUPAC Name4-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)aniline
SMILESCOc1ccc(-c2nnc(CNc3ccc(Cl)c(C(F)(F)F)c3)o2)cc1OC
InChIInChI=1S/C18H15ClF3N3O3/c1-26-14-6-3-10(7-15(14)27-2)17-25-24-16(28-17)9-23-11-4-5-13(19)12(8-11)18(20,21)22/h3-8,23H,9H2,1-2H3
InChIKeyDRTGQIRXHDQIKO-UHFFFAOYSA-N
XLogP5.04
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.78
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)aniline (CID 110653230) is 4-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)aniline is COc1ccc(-c2nnc(CNc3ccc(Cl)c(C(F)(F)F)c3)o2)cc1OC.
What is the InChIKey of 4-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)aniline?
The InChIKey is DRTGQIRXHDQIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3O3/c1-26-14-6-3-10(7-15(14)27-2)17-25-24-16(28-17)9-23-11-4-5-13(19)12(8-11)18(20,21)22/h3-8,23H,9H2,1-2H3.
What are the key properties of 4-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)aniline?
4-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)aniline has a molecular weight of 413.78 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 110653230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).