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

C13H12BrF3N2OS — CID 106786008

IUPAC1-(3-bromo-4-methoxyphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine
SMILESCNC(c1ccc(OC)c(Br)c1)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C13H12BrF3N2OS/c1-18-11(7-3-4-9(20-2)8(14)5-7)10-6-19-12(21-10)13(15,16)17/h3-6,11,18H,1-2H3
InChIKeyVDEXLBCZLPTYQN-UHFFFAOYSA-N
MW381.22 g/mol
LogP4.24
Rot. Bonds4

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

1-(3-bromo-4-methoxyphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine (PubChem CID 106786008) has the molecular formula C13H12BrF3N2OS and a molecular weight of 381.22 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine
PubChem CID106786008
Molecular FormulaC13H12BrF3N2OS
Molecular Weight381.22 g/mol
Exact Mass379.98
IUPAC Name1-(3-bromo-4-methoxyphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine
SMILESCNC(c1ccc(OC)c(Br)c1)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C13H12BrF3N2OS/c1-18-11(7-3-4-9(20-2)8(14)5-7)10-6-19-12(21-10)13(15,16)17/h3-6,11,18H,1-2H3
InChIKeyVDEXLBCZLPTYQN-UHFFFAOYSA-N
XLogP4.24
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxyphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine
CID 106782941
1-(4-chloro-3-methylphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine
CID 106786395
1-(3-bromo-4-methoxyphenyl)-1-(5-chlorothiophen-2-yl)-N-methylmethanamine
CID 61034062
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
1-(3,5-dichlorophenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine
CID 106785809
(4-methoxy-3-methylphenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanol
CID 106782078
(3-fluoro-4-methoxyphenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanol
CID 106782148
1-(4-bromo-2,6-difluorophenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine
CID 106786388
(3-methoxy-4-methylphenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine
CID 106785356
1-(3-bromo-4-methoxyphenyl)-1-(4-chlorophenyl)-N-methylmethanamine
CID 43479980
1-(3-bromo-4-methoxyphenyl)-1-(3-fluorophenyl)-N-methylmethanamine
CID 43479966

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine (CID 106786008) is 1-(3-bromo-4-methoxyphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine is CNC(c1ccc(OC)c(Br)c1)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine?
The InChIKey is VDEXLBCZLPTYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2OS/c1-18-11(7-3-4-9(20-2)8(14)5-7)10-6-19-12(21-10)13(15,16)17/h3-6,11,18H,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine?
1-(3-bromo-4-methoxyphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine has a molecular weight of 381.22 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine is sourced from PubChem (CID 106786008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).