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

C13H14BrFN2S — CID 103773737

IUPAC1-(4-bromo-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine
SMILESCCc1cnc(CNCc2ccc(Br)c(F)c2)s1
InChIInChI=1S/C13H14BrFN2S/c1-2-10-7-17-13(18-10)8-16-6-9-3-4-11(14)12(15)5-9/h3-5,7,16H,2,6,8H2,1H3
InChIKeyYXBZNJYFCDYUKQ-UHFFFAOYSA-N
MW329.24 g/mol
LogP3.90
Rot. Bonds5

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

1-(4-bromo-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine (PubChem CID 103773737) has the molecular formula C13H14BrFN2S and a molecular weight of 329.24 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine
PubChem CID103773737
Molecular FormulaC13H14BrFN2S
Molecular Weight329.24 g/mol
Exact Mass328.00
IUPAC Name1-(4-bromo-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine
SMILESCCc1cnc(CNCc2ccc(Br)c(F)c2)s1
InChIInChI=1S/C13H14BrFN2S/c1-2-10-7-17-13(18-10)8-16-6-9-3-4-11(14)12(15)5-9/h3-5,7,16H,2,6,8H2,1H3
InChIKeyYXBZNJYFCDYUKQ-UHFFFAOYSA-N
XLogP3.90
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 113243591
2-bromo-4-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]aniline
CID 114128297
1-(4-chlorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103701879
1-[(4-bromo-3-fluorophenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111532768
1-(2-bromo-4-chlorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103816338
1-(4-bromo-3-fluorophenyl)-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103275273
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-propan-2-ylphenyl)methanamine
CID 103701865
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]methanamine
CID 103701913
1-(2-ethyl-1,3-thiazol-5-yl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103741081
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 103701893
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(1-methylpyrrol-3-yl)methanamine
CID 115868006
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(5-ethyl-1,3-thiazol-2-yl)methanamine
CID 104879256

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine (CID 103773737) is 1-(4-bromo-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine is CCc1cnc(CNCc2ccc(Br)c(F)c2)s1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine?
The InChIKey is YXBZNJYFCDYUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2S/c1-2-10-7-17-13(18-10)8-16-6-9-3-4-11(14)12(15)5-9/h3-5,7,16H,2,6,8H2,1H3.
What are the key properties of 1-(4-bromo-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine?
1-(4-bromo-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine has a molecular weight of 329.24 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine is sourced from PubChem (CID 103773737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).