N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline

C15H16F3N3OS — CID 71972886

IUPACN-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESCc1ccc(SCC(F)(F)F)c(NCc2nnc(C3CC3)o2)c1
InChIInChI=1S/C15H16F3N3OS/c1-9-2-5-12(23-8-15(16,17)18)11(6-9)19-7-13-20-21-14(22-13)10-3-4-10/h2,5-6,10,19H,3-4,7-8H2,1H3
InChIKeyOCHKOEDNJWJYEP-UHFFFAOYSA-N
MW343.37 g/mol
LogP4.52
Rot. Bonds6

About N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline

N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline (PubChem CID 71972886) has the molecular formula C15H16F3N3OS and a molecular weight of 343.37 g/mol. Its IUPAC name is N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline.

Molecular Properties

Compound NameN-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline
PubChem CID71972886
Molecular FormulaC15H16F3N3OS
Molecular Weight343.37 g/mol
Exact Mass343.10
IUPAC NameN-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESCc1ccc(SCC(F)(F)F)c(NCc2nnc(C3CC3)o2)c1
InChIInChI=1S/C15H16F3N3OS/c1-9-2-5-12(23-8-15(16,17)18)11(6-9)19-7-13-20-21-14(22-13)10-3-4-10/h2,5-6,10,19H,3-4,7-8H2,1H3
InChIKeyOCHKOEDNJWJYEP-UHFFFAOYSA-N
XLogP4.52
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The IUPAC name of N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline (CID 71972886) is N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline.
What is the SMILES notation for N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The canonical SMILES for N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline is Cc1ccc(SCC(F)(F)F)c(NCc2nnc(C3CC3)o2)c1.
What is the InChIKey of N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The InChIKey is OCHKOEDNJWJYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3OS/c1-9-2-5-12(23-8-15(16,17)18)11(6-9)19-7-13-20-21-14(22-13)10-3-4-10/h2,5-6,10,19H,3-4,7-8H2,1H3.
What are the key properties of N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline?
N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline has a molecular weight of 343.37 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline is sourced from PubChem (CID 71972886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).