5-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine

C20H14Cl3F6N3S — CID 10166079

IUPAC5-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESFC(F)(F)CN(Cc1ccccc1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C20H14Cl3F6N3S/c21-12-6-13(22)16(14(23)7-12)30-18-31-17(20(27,28)29)15(33-18)9-32(10-19(24,25)26)8-11-4-2-1-3-5-11/h1-7H,8-10H2,(H,30,31)
InChIKeyNNTKTHTYJQMKEV-UHFFFAOYSA-N
MW548.77 g/mol
LogP8.43
Rot. Bonds7

About 5-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine

5-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine (PubChem CID 10166079) has the molecular formula C20H14Cl3F6N3S and a molecular weight of 548.77 g/mol. Its IUPAC name is 5-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
PubChem CID10166079
Molecular FormulaC20H14Cl3F6N3S
Molecular Weight548.77 g/mol
Exact Mass546.99
IUPAC Name5-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESFC(F)(F)CN(Cc1ccccc1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C20H14Cl3F6N3S/c21-12-6-13(22)16(14(23)7-12)30-18-31-17(20(27,28)29)15(33-18)9-32(10-19(24,25)26)8-11-4-2-1-3-5-11/h1-7H,8-10H2,(H,30,31)
InChIKeyNNTKTHTYJQMKEV-UHFFFAOYSA-N
XLogP8.43
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.77
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The IUPAC name of 5-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine (CID 10166079) is 5-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The canonical SMILES for 5-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine is FC(F)(F)CN(Cc1ccccc1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F.
What is the InChIKey of 5-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The InChIKey is NNTKTHTYJQMKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl3F6N3S/c21-12-6-13(22)16(14(23)7-12)30-18-31-17(20(27,28)29)15(33-18)9-32(10-19(24,25)26)8-11-4-2-1-3-5-11/h1-7H,8-10H2,(H,30,31).
What are the key properties of 5-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
5-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine has a molecular weight of 548.77 g/mol, XLogP of 8.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 10166079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).