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

C18H15ClF3N3O3 — CID 110653206

IUPAC2-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-(trifluoromethyl)aniline
SMILESCOc1ccc(-c2nnc(CNc3cc(C(F)(F)F)ccc3Cl)o2)cc1OC
InChIInChI=1S/C18H15ClF3N3O3/c1-26-14-6-3-10(7-15(14)27-2)17-25-24-16(28-17)9-23-13-8-11(18(20,21)22)4-5-12(13)19/h3-8,23H,9H2,1-2H3
InChIKeyXBCFDQBUUYMJJG-UHFFFAOYSA-N
MW413.78 g/mol
LogP5.04
Rot. Bonds6

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

2-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-(trifluoromethyl)aniline (PubChem CID 110653206) has the molecular formula C18H15ClF3N3O3 and a molecular weight of 413.78 g/mol. Its IUPAC name is 2-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-(trifluoromethyl)aniline
PubChem CID110653206
Molecular FormulaC18H15ClF3N3O3
Molecular Weight413.78 g/mol
Exact Mass413.08
IUPAC Name2-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-(trifluoromethyl)aniline
SMILESCOc1ccc(-c2nnc(CNc3cc(C(F)(F)F)ccc3Cl)o2)cc1OC
InChIInChI=1S/C18H15ClF3N3O3/c1-26-14-6-3-10(7-15(14)27-2)17-25-24-16(28-17)9-23-13-8-11(18(20,21)22)4-5-12(13)19/h3-8,23H,9H2,1-2H3
InChIKeyXBCFDQBUUYMJJG-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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Related Compounds

1-{[5-(2H-1,3-Benzodioxol-5-YL)-1,3,4-oxadiazol-2-YL]methyl}-4-(5-chloro-2-methylphenyl)piperazine
CID 15990217
N-({5-[({[2-Chloro-5-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]-1,3,4-oxadiazol-2-YL}methyl)-3,4,5-trimethoxybenzamide
CID 3333198
N-{[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl}-2,5-dimethoxyaniline
CID 110653192
4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652994
3-chloro-4-fluoro-{N}-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110653002
N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline
CID 110653170
3-chloro-{N}-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoro-aniline
CID 110653178
4-[5-[(3-Chloro-4-fluoro-anilino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxy-phenol
CID 155815765
3-chloro-4-fluoro-N-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 155817272
N-{[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl}-4-methylaniline
CID 110653148
N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-phenylaniline
CID 123833090
N-(2-chloro-4-fluorophenyl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2347207

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-(trifluoromethyl)aniline (CID 110653206) is 2-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-(trifluoromethyl)aniline is COc1ccc(-c2nnc(CNc3cc(C(F)(F)F)ccc3Cl)o2)cc1OC.
What is the InChIKey of 2-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-(trifluoromethyl)aniline?
The InChIKey is XBCFDQBUUYMJJG-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)9-23-13-8-11(18(20,21)22)4-5-12(13)19/h3-8,23H,9H2,1-2H3.
What are the key properties of 2-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-(trifluoromethyl)aniline?
2-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-(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 2-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 110653206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).