1-N-methyl-4-N-(1,3-thiazol-4-ylmethyl)-4-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzene-1,4-diamine

C14H13F6N3S — CID 143366913

IUPAC1-N-methyl-4-N-(1,3-thiazol-4-ylmethyl)-4-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCNc1ccc(N(Cc2cscn2)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C14H13F6N3S/c1-21-12-3-2-10(4-11(12)14(18,19)20)23(7-13(15,16)17)5-9-6-24-8-22-9/h2-4,6,8,21H,5,7H2,1H3
InChIKeyWCSSFXKTNJYGIC-UHFFFAOYSA-N
MW369.33 g/mol
LogP4.77
Rot. Bonds5

About 1-N-methyl-4-N-(1,3-thiazol-4-ylmethyl)-4-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzene-1,4-diamine

1-N-methyl-4-N-(1,3-thiazol-4-ylmethyl)-4-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 143366913) has the molecular formula C14H13F6N3S and a molecular weight of 369.33 g/mol. Its IUPAC name is 1-N-methyl-4-N-(1,3-thiazol-4-ylmethyl)-4-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-methyl-4-N-(1,3-thiazol-4-ylmethyl)-4-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID143366913
Molecular FormulaC14H13F6N3S
Molecular Weight369.33 g/mol
Exact Mass369.07
IUPAC Name1-N-methyl-4-N-(1,3-thiazol-4-ylmethyl)-4-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCNc1ccc(N(Cc2cscn2)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C14H13F6N3S/c1-21-12-3-2-10(4-11(12)14(18,19)20)23(7-13(15,16)17)5-9-6-24-8-22-9/h2-4,6,8,21H,5,7H2,1H3
InChIKeyWCSSFXKTNJYGIC-UHFFFAOYSA-N
XLogP4.77
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-4-N-(1,3-thiazol-4-ylmethyl)-4-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 1-N-methyl-4-N-(1,3-thiazol-4-ylmethyl)-4-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzene-1,4-diamine (CID 143366913) is 1-N-methyl-4-N-(1,3-thiazol-4-ylmethyl)-4-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-methyl-4-N-(1,3-thiazol-4-ylmethyl)-4-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-methyl-4-N-(1,3-thiazol-4-ylmethyl)-4-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzene-1,4-diamine is CNc1ccc(N(Cc2cscn2)CC(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 1-N-methyl-4-N-(1,3-thiazol-4-ylmethyl)-4-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is WCSSFXKTNJYGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6N3S/c1-21-12-3-2-10(4-11(12)14(18,19)20)23(7-13(15,16)17)5-9-6-24-8-22-9/h2-4,6,8,21H,5,7H2,1H3.
What are the key properties of 1-N-methyl-4-N-(1,3-thiazol-4-ylmethyl)-4-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzene-1,4-diamine?
1-N-methyl-4-N-(1,3-thiazol-4-ylmethyl)-4-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 369.33 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-4-N-(1,3-thiazol-4-ylmethyl)-4-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 143366913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).