2-ethyl-6-methyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline

C13H14F3N3S — CID 23462177

IUPAC2-ethyl-6-methyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline
SMILESCCc1cccc(C)c1NCc1nnc(C(F)(F)F)s1
InChIInChI=1S/C13H14F3N3S/c1-3-9-6-4-5-8(2)11(9)17-7-10-18-19-12(20-10)13(14,15)16/h4-6,17H,3,7H2,1-2H3
InChIKeyVTYAEVPULXXCOT-UHFFFAOYSA-N
MW301.34 g/mol
LogP4.04
Rot. Bonds4

About 2-ethyl-6-methyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline

2-ethyl-6-methyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline (PubChem CID 23462177) has the molecular formula C13H14F3N3S and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-ethyl-6-methyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name2-ethyl-6-methyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline
PubChem CID23462177
Molecular FormulaC13H14F3N3S
Molecular Weight301.34 g/mol
Exact Mass301.09
IUPAC Name2-ethyl-6-methyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline
SMILESCCc1cccc(C)c1NCc1nnc(C(F)(F)F)s1
InChIInChI=1S/C13H14F3N3S/c1-3-9-6-4-5-8(2)11(9)17-7-10-18-19-12(20-10)13(14,15)16/h4-6,17H,3,7H2,1-2H3
InChIKeyVTYAEVPULXXCOT-UHFFFAOYSA-N
XLogP4.04
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-methyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline?
The IUPAC name of 2-ethyl-6-methyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline (CID 23462177) is 2-ethyl-6-methyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline.
What is the SMILES notation for 2-ethyl-6-methyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline?
The canonical SMILES for 2-ethyl-6-methyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline is CCc1cccc(C)c1NCc1nnc(C(F)(F)F)s1.
What is the InChIKey of 2-ethyl-6-methyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline?
The InChIKey is VTYAEVPULXXCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3S/c1-3-9-6-4-5-8(2)11(9)17-7-10-18-19-12(20-10)13(14,15)16/h4-6,17H,3,7H2,1-2H3.
What are the key properties of 2-ethyl-6-methyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline?
2-ethyl-6-methyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline has a molecular weight of 301.34 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-methyl-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline is sourced from PubChem (CID 23462177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).