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

C17H14Cl3F6N3S — CID 10164617

IUPAC5-[[cyclopropylmethyl(2,2,2-trifluoroethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESFC(F)(F)CN(Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F)CC1CC1
InChIInChI=1S/C17H14Cl3F6N3S/c18-9-3-10(19)13(11(20)4-9)27-15-28-14(17(24,25)26)12(30-15)6-29(5-8-1-2-8)7-16(21,22)23/h3-4,8H,1-2,5-7H2,(H,27,28)
InChIKeyZQHMCESGMBJNKW-UHFFFAOYSA-N
MW512.73 g/mol
LogP7.64
Rot. Bonds7

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

5-[[cyclopropylmethyl(2,2,2-trifluoroethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine (PubChem CID 10164617) has the molecular formula C17H14Cl3F6N3S and a molecular weight of 512.73 g/mol. Its IUPAC name is 5-[[cyclopropylmethyl(2,2,2-trifluoroethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[[cyclopropylmethyl(2,2,2-trifluoroethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
PubChem CID10164617
Molecular FormulaC17H14Cl3F6N3S
Molecular Weight512.73 g/mol
Exact Mass510.99
IUPAC Name5-[[cyclopropylmethyl(2,2,2-trifluoroethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESFC(F)(F)CN(Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F)CC1CC1
InChIInChI=1S/C17H14Cl3F6N3S/c18-9-3-10(19)13(11(20)4-9)27-15-28-14(17(24,25)26)12(30-15)6-29(5-8-1-2-8)7-16(21,22)23/h3-4,8H,1-2,5-7H2,(H,27,28)
InChIKeyZQHMCESGMBJNKW-UHFFFAOYSA-N
XLogP7.64
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.73
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[cyclopropylmethyl(2,2,2-trifluoroethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The IUPAC name of 5-[[cyclopropylmethyl(2,2,2-trifluoroethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine (CID 10164617) is 5-[[cyclopropylmethyl(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-[[cyclopropylmethyl(2,2,2-trifluoroethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The canonical SMILES for 5-[[cyclopropylmethyl(2,2,2-trifluoroethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine is FC(F)(F)CN(Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F)CC1CC1.
What is the InChIKey of 5-[[cyclopropylmethyl(2,2,2-trifluoroethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The InChIKey is ZQHMCESGMBJNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3F6N3S/c18-9-3-10(19)13(11(20)4-9)27-15-28-14(17(24,25)26)12(30-15)6-29(5-8-1-2-8)7-16(21,22)23/h3-4,8H,1-2,5-7H2,(H,27,28).
What are the key properties of 5-[[cyclopropylmethyl(2,2,2-trifluoroethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
5-[[cyclopropylmethyl(2,2,2-trifluoroethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine has a molecular weight of 512.73 g/mol, XLogP of 7.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[cyclopropylmethyl(2,2,2-trifluoroethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 10164617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).