N-[(5-bromoquinolin-8-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

C13H12BrF3N2S — CID 103943704

IUPACN-[(5-bromoquinolin-8-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESFC(F)(F)SCCNCc1ccc(Br)c2cccnc12
InChIInChI=1S/C13H12BrF3N2S/c14-11-4-3-9(12-10(11)2-1-5-19-12)8-18-6-7-20-13(15,16)17/h1-5,18H,6-8H2
InChIKeyRXEAGQYAZLZZDB-UHFFFAOYSA-N
MW365.22 g/mol
LogP4.34
Rot. Bonds5

About N-[(5-bromoquinolin-8-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

N-[(5-bromoquinolin-8-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 103943704) has the molecular formula C13H12BrF3N2S and a molecular weight of 365.22 g/mol. Its IUPAC name is N-[(5-bromoquinolin-8-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(5-bromoquinolin-8-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID103943704
Molecular FormulaC13H12BrF3N2S
Molecular Weight365.22 g/mol
Exact Mass363.99
IUPAC NameN-[(5-bromoquinolin-8-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESFC(F)(F)SCCNCc1ccc(Br)c2cccnc12
InChIInChI=1S/C13H12BrF3N2S/c14-11-4-3-9(12-10(11)2-1-5-19-12)8-18-6-7-20-13(15,16)17/h1-5,18H,6-8H2
InChIKeyRXEAGQYAZLZZDB-UHFFFAOYSA-N
XLogP4.34
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromoquinolin-8-yl)methyl]butan-1-amine
CID 112617660
3-[(5-bromoquinolin-8-yl)methylamino]-2,2-difluoropropan-1-ol
CID 104857696
N-[(5-bromoquinolin-8-yl)methyl]-3-methylbutan-1-amine
CID 112617661
N-[(5-bromoquinolin-8-yl)methyl]-3-methylsulfanylbutan-1-amine
CID 115968069
N-[(5-bromoquinolin-8-yl)methyl]-2-(2-methoxyethoxy)ethanamine
CID 115959258
4-[[(5-bromoquinolin-8-yl)methylamino]methyl]phenol
CID 115968064
4-[(5-bromoquinolin-8-yl)methylamino]butanoic acid
CID 112617701
1-(5-bromoquinolin-8-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 115959018
5-[(5-bromoquinolin-8-yl)methylamino]pentan-2-ol
CID 107267644
1-(5-bromoquinolin-8-yl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 112617826
N-[(5-bromoquinolin-8-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 115959068
2-bromo-N-[(5-bromoquinolin-8-yl)methyl]-6-fluoroaniline
CID 107598155

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromoquinolin-8-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[(5-bromoquinolin-8-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 103943704) is N-[(5-bromoquinolin-8-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(5-bromoquinolin-8-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[(5-bromoquinolin-8-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is FC(F)(F)SCCNCc1ccc(Br)c2cccnc12.
What is the InChIKey of N-[(5-bromoquinolin-8-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is RXEAGQYAZLZZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2S/c14-11-4-3-9(12-10(11)2-1-5-19-12)8-18-6-7-20-13(15,16)17/h1-5,18H,6-8H2.
What are the key properties of N-[(5-bromoquinolin-8-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[(5-bromoquinolin-8-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 365.22 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromoquinolin-8-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 103943704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).