1-(4-chloro-3-methylphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine

C13H12ClF3N2S — CID 106786395

IUPAC1-(4-chloro-3-methylphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine
SMILESCNC(c1ccc(Cl)c(C)c1)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C13H12ClF3N2S/c1-7-5-8(3-4-9(7)14)11(18-2)10-6-19-12(20-10)13(15,16)17/h3-6,11,18H,1-2H3
InChIKeyXBKIRJHBWUIHAN-UHFFFAOYSA-N
MW320.77 g/mol
LogP4.43
Rot. Bonds3

About 1-(4-chloro-3-methylphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine

1-(4-chloro-3-methylphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine (PubChem CID 106786395) has the molecular formula C13H12ClF3N2S and a molecular weight of 320.77 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine
PubChem CID106786395
Molecular FormulaC13H12ClF3N2S
Molecular Weight320.77 g/mol
Exact Mass320.04
IUPAC Name1-(4-chloro-3-methylphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine
SMILESCNC(c1ccc(Cl)c(C)c1)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C13H12ClF3N2S/c1-7-5-8(3-4-9(7)14)11(18-2)10-6-19-12(20-10)13(15,16)17/h3-6,11,18H,1-2H3
InChIKeyXBKIRJHBWUIHAN-UHFFFAOYSA-N
XLogP4.43
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-dichlorophenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine
CID 106785809
1-(4-methoxyphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine
CID 106782941
1-(3-bromo-4-methoxyphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine
CID 106786008
1-(3-chloro-4-pyridinyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine
CID 106786237
[(3-chloro-4-fluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]hydrazine
CID 106786791
N-[(3-chloro-4-iodophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 106785285
1-(5-fluoro-2-pyridinyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine
CID 106783493
1-(2-iodophenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine
CID 106785216
N-methyl-1-(1,3-thiazol-5-yl)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine
CID 106783534
1-(4-bromo-2,6-difluorophenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine
CID 106786388
1-(2-bromo-5-fluorophenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine
CID 106785993
1-(2-bromo-4-fluorophenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine
CID 106785812

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine?
The IUPAC name of 1-(4-chloro-3-methylphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine (CID 106786395) is 1-(4-chloro-3-methylphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine is CNC(c1ccc(Cl)c(C)c1)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 1-(4-chloro-3-methylphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine?
The InChIKey is XBKIRJHBWUIHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2S/c1-7-5-8(3-4-9(7)14)11(18-2)10-6-19-12(20-10)13(15,16)17/h3-6,11,18H,1-2H3.
What are the key properties of 1-(4-chloro-3-methylphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine?
1-(4-chloro-3-methylphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine has a molecular weight of 320.77 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine is sourced from PubChem (CID 106786395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).