1-[2-(3-bromo-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-methylmethanamine

C13H12BrF3N2S — CID 107915426

IUPAC1-[2-(3-bromo-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-methylmethanamine
SMILESCNCc1sc(-c2ccc(C)c(Br)c2)nc1C(F)(F)F
InChIInChI=1S/C13H12BrF3N2S/c1-7-3-4-8(5-9(7)14)12-19-11(13(15,16)17)10(20-12)6-18-2/h3-5,18H,6H2,1-2H3
InChIKeyTYCBAEGAOJBGHO-UHFFFAOYSA-N
MW365.22 g/mol
LogP4.62
Rot. Bonds3

About 1-[2-(3-bromo-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-methylmethanamine

1-[2-(3-bromo-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-methylmethanamine (PubChem CID 107915426) has the molecular formula C13H12BrF3N2S and a molecular weight of 365.22 g/mol. Its IUPAC name is 1-[2-(3-bromo-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(3-bromo-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-methylmethanamine
PubChem CID107915426
Molecular FormulaC13H12BrF3N2S
Molecular Weight365.22 g/mol
Exact Mass363.99
IUPAC Name1-[2-(3-bromo-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-methylmethanamine
SMILESCNCc1sc(-c2ccc(C)c(Br)c2)nc1C(F)(F)F
InChIInChI=1S/C13H12BrF3N2S/c1-7-3-4-8(5-9(7)14)12-19-11(13(15,16)17)10(20-12)6-18-2/h3-5,18H,6H2,1-2H3
InChIKeyTYCBAEGAOJBGHO-UHFFFAOYSA-N
XLogP4.62
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromo-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-(3-bromo-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-methylmethanamine (CID 107915426) is 1-[2-(3-bromo-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(3-bromo-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(3-bromo-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-methylmethanamine is CNCc1sc(-c2ccc(C)c(Br)c2)nc1C(F)(F)F.
What is the InChIKey of 1-[2-(3-bromo-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-methylmethanamine?
The InChIKey is TYCBAEGAOJBGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2S/c1-7-3-4-8(5-9(7)14)12-19-11(13(15,16)17)10(20-12)6-18-2/h3-5,18H,6H2,1-2H3.
What are the key properties of 1-[2-(3-bromo-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-methylmethanamine?
1-[2-(3-bromo-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-methylmethanamine has a molecular weight of 365.22 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromo-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-methylmethanamine is sourced from PubChem (CID 107915426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).