N-[[2-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine

C13H14BrFN2S — CID 114895360

IUPACN-[[2-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNCc1sc(-c2cc(Br)ccc2F)nc1C
InChIInChI=1S/C13H14BrFN2S/c1-3-16-7-12-8(2)17-13(18-12)10-6-9(14)4-5-11(10)15/h4-6,16H,3,7H2,1-2H3
InChIKeyJTKWWVPJFBRBSF-UHFFFAOYSA-N
MW329.24 g/mol
LogP4.13
Rot. Bonds4

About N-[[2-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine

N-[[2-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine (PubChem CID 114895360) has the molecular formula C13H14BrFN2S and a molecular weight of 329.24 g/mol. Its IUPAC name is N-[[2-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
PubChem CID114895360
Molecular FormulaC13H14BrFN2S
Molecular Weight329.24 g/mol
Exact Mass328.00
IUPAC NameN-[[2-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNCc1sc(-c2cc(Br)ccc2F)nc1C
InChIInChI=1S/C13H14BrFN2S/c1-3-16-7-12-8(2)17-13(18-12)10-6-9(14)4-5-11(10)15/h4-6,16H,3,7H2,1-2H3
InChIKeyJTKWWVPJFBRBSF-UHFFFAOYSA-N
XLogP4.13
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 107539851
2-(5-bromo-2-fluorophenyl)-5-(chloromethyl)-4-methyl-1,3-thiazole
CID 116885355
N-[[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 82800759
N-[[2-(2-bromo-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 114015458
N-[[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 62403555
N-[[2-(2-fluoro-3-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 107111775
N-[[2-(2,5-difluorophenyl)-4-ethyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 104841371
N-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 107932029
N-[[2-(2-fluoro-5-methylphenyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 107932057
2-[2-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]propan-2-amine
CID 116884518
N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 62402688
N-[[4-(5-bromo-2-fluorophenyl)-3-methylphenyl]methyl]ethanamine
CID 79742796

Frequently Asked Questions

What is the IUPAC name of N-[[2-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[2-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine (CID 114895360) is N-[[2-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine is CCNCc1sc(-c2cc(Br)ccc2F)nc1C.
What is the InChIKey of N-[[2-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine?
The InChIKey is JTKWWVPJFBRBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2S/c1-3-16-7-12-8(2)17-13(18-12)10-6-9(14)4-5-11(10)15/h4-6,16H,3,7H2,1-2H3.
What are the key properties of N-[[2-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine?
N-[[2-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine has a molecular weight of 329.24 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 114895360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).