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

C17H13ClF3N3O — CID 43052558

IUPAC2-chloro-4-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCc1ccc(NCc2nc(-c3ccc(C(F)(F)F)cc3)no2)c(Cl)c1
InChIInChI=1S/C17H13ClF3N3O/c1-10-2-7-14(13(18)8-10)22-9-15-23-16(24-25-15)11-3-5-12(6-4-11)17(19,20)21/h2-8,22H,9H2,1H3
InChIKeySNYHBYNGOFRCHR-UHFFFAOYSA-N
MW367.76 g/mol
LogP5.33
Rot. Bonds4

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

2-chloro-4-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 43052558) has the molecular formula C17H13ClF3N3O and a molecular weight of 367.76 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name2-chloro-4-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID43052558
Molecular FormulaC17H13ClF3N3O
Molecular Weight367.76 g/mol
Exact Mass367.07
IUPAC Name2-chloro-4-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCc1ccc(NCc2nc(-c3ccc(C(F)(F)F)cc3)no2)c(Cl)c1
InChIInChI=1S/C17H13ClF3N3O/c1-10-2-7-14(13(18)8-10)22-9-15-23-16(24-25-15)11-3-5-12(6-4-11)17(19,20)21/h2-8,22H,9H2,1H3
InChIKeySNYHBYNGOFRCHR-UHFFFAOYSA-N
XLogP5.33
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.76
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 24674213
3-chloro-2-fluoro-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 55552308
3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 30776452
2-chloro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)aniline
CID 55893231
N-cyclopropyl-4-methyl-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]benzamide
CID 60537386
3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 19614165
4,4-dimethyl-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]pentan-1-ol
CID 75449345
5-benzyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 23605175
5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 26044680
methyl 4-fluoro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate
CID 78847449
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-dimethylphenyl)thiourea
CID 100759721
N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 55241131

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 2-chloro-4-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 43052558) is 2-chloro-4-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 2-chloro-4-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 2-chloro-4-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline is Cc1ccc(NCc2nc(-c3ccc(C(F)(F)F)cc3)no2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is SNYHBYNGOFRCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O/c1-10-2-7-14(13(18)8-10)22-9-15-23-16(24-25-15)11-3-5-12(6-4-11)17(19,20)21/h2-8,22H,9H2,1H3.
What are the key properties of 2-chloro-4-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
2-chloro-4-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 367.76 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 43052558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).