2-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(2-methyl-1,3-thiazol-5-yl)ethanamine

C13H13BrF2N2S — CID 106274076

IUPAC2-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(2-methyl-1,3-thiazol-5-yl)ethanamine
SMILESCNC(Cc1c(F)ccc(Br)c1F)c1cnc(C)s1
InChIInChI=1S/C13H13BrF2N2S/c1-7-18-6-12(19-7)11(17-2)5-8-10(15)4-3-9(14)13(8)16/h3-4,6,11,17H,5H2,1-2H3
InChIKeyJTDIHKLLKGCVJS-UHFFFAOYSA-N
MW347.23 g/mol
LogP4.00
Rot. Bonds4

About 2-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(2-methyl-1,3-thiazol-5-yl)ethanamine

2-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(2-methyl-1,3-thiazol-5-yl)ethanamine (PubChem CID 106274076) has the molecular formula C13H13BrF2N2S and a molecular weight of 347.23 g/mol. Its IUPAC name is 2-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(2-methyl-1,3-thiazol-5-yl)ethanamine.

Molecular Properties

Compound Name2-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(2-methyl-1,3-thiazol-5-yl)ethanamine
PubChem CID106274076
Molecular FormulaC13H13BrF2N2S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name2-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(2-methyl-1,3-thiazol-5-yl)ethanamine
SMILESCNC(Cc1c(F)ccc(Br)c1F)c1cnc(C)s1
InChIInChI=1S/C13H13BrF2N2S/c1-7-18-6-12(19-7)11(17-2)5-8-10(15)4-3-9(14)13(8)16/h3-4,6,11,17H,5H2,1-2H3
InChIKeyJTDIHKLLKGCVJS-UHFFFAOYSA-N
XLogP4.00
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-(3-bromo-2,6-difluorophenyl)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]hydrazine
CID 106271662
2-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(1,2,5-thiadiazol-3-yl)ethanamine
CID 114167019
2-(4-bromophenyl)-N-methyl-1-(2-methyl-1,3-thiazol-5-yl)ethanamine
CID 114031172
2-(3-bromo-2,6-difluorophenyl)-1-(3-bromo-4-methylphenyl)-N-methylethanamine
CID 106269029
[2-(3-bromo-2,6-difluorophenyl)-1-(5-methylthiophen-2-yl)ethyl]hydrazine
CID 106271521
2-(3-bromo-2,6-difluorophenyl)-1-(2-bromo-3-methylphenyl)-N-methylethanamine
CID 106273943
2-(3-bromo-2,6-difluorophenyl)-1-(2-iodo-3-methylphenyl)-N-methylethanamine
CID 106274245
[2-(3-bromo-2,6-difluorophenyl)-1-(5-fluoro-2-pyridinyl)ethyl]hydrazine
CID 106271083
2-(3-bromo-2,6-difluorophenyl)-1-(3-methoxythiophen-2-yl)-N-methylethanamine
CID 106274257
[2-(3-bromo-2,6-difluorophenyl)-1-(5-ethylthiophen-2-yl)ethyl]hydrazine
CID 106271793
N-[2-(3-bromo-2,6-difluorophenyl)-1-(1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 106268147
2-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine
CID 106274091

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(2-methyl-1,3-thiazol-5-yl)ethanamine?
The IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(2-methyl-1,3-thiazol-5-yl)ethanamine (CID 106274076) is 2-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(2-methyl-1,3-thiazol-5-yl)ethanamine.
What is the SMILES notation for 2-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(2-methyl-1,3-thiazol-5-yl)ethanamine?
The canonical SMILES for 2-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(2-methyl-1,3-thiazol-5-yl)ethanamine is CNC(Cc1c(F)ccc(Br)c1F)c1cnc(C)s1.
What is the InChIKey of 2-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(2-methyl-1,3-thiazol-5-yl)ethanamine?
The InChIKey is JTDIHKLLKGCVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N2S/c1-7-18-6-12(19-7)11(17-2)5-8-10(15)4-3-9(14)13(8)16/h3-4,6,11,17H,5H2,1-2H3.
What are the key properties of 2-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(2-methyl-1,3-thiazol-5-yl)ethanamine?
2-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(2-methyl-1,3-thiazol-5-yl)ethanamine has a molecular weight of 347.23 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(2-methyl-1,3-thiazol-5-yl)ethanamine is sourced from PubChem (CID 106274076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).