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

C13H13BrF2N2S — CID 107539851

IUPACN-[[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNCc1sc(-c2ccc(F)c(F)c2Br)nc1C
InChIInChI=1S/C13H13BrF2N2S/c1-3-17-6-10-7(2)18-13(19-10)8-4-5-9(15)12(16)11(8)14/h4-5,17H,3,6H2,1-2H3
InChIKeyZFLWFVDKQYMUBD-UHFFFAOYSA-N
MW347.23 g/mol
LogP4.27
Rot. Bonds4

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

N-[[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine (PubChem CID 107539851) has the molecular formula C13H13BrF2N2S and a molecular weight of 347.23 g/mol. Its IUPAC name is N-[[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
PubChem CID107539851
Molecular FormulaC13H13BrF2N2S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC NameN-[[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNCc1sc(-c2ccc(F)c(F)c2Br)nc1C
InChIInChI=1S/C13H13BrF2N2S/c1-3-17-6-10-7(2)18-13(19-10)8-4-5-9(15)12(16)11(8)14/h4-5,17H,3,6H2,1-2H3
InChIKeyZFLWFVDKQYMUBD-UHFFFAOYSA-N
XLogP4.27
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 ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 107539855
N-[[2-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 114895360
N-[[2-(2-fluoro-3-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 107111775
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-[[4-propan-2-yl-2-(2,3,4-trifluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 107935540
N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 62402688
N-[[4-methyl-2-(6-methyl-2-pyridinyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 63553848
[4-methyl-2-(2,3,4-trifluorophenyl)-1,3-thiazol-5-yl]methanamine
CID 107935513
N-[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 82193716
N-[[4-ethyl-2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 113459625

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine (CID 107539851) is N-[[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine is CCNCc1sc(-c2ccc(F)c(F)c2Br)nc1C.
What is the InChIKey of N-[[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine?
The InChIKey is ZFLWFVDKQYMUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N2S/c1-3-17-6-10-7(2)18-13(19-10)8-4-5-9(15)12(16)11(8)14/h4-5,17H,3,6H2,1-2H3.
What are the key properties of N-[[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine?
N-[[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine has a molecular weight of 347.23 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 107539851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).