1-[4-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine

C12H15BrF3NOS — CID 102947408

IUPAC1-[4-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Br)cc1OCCSC(F)(F)F
InChIInChI=1S/C12H15BrF3NOS/c1-8(17-2)10-4-3-9(13)7-11(10)18-5-6-19-12(14,15)16/h3-4,7-8,17H,5-6H2,1-2H3
InChIKeyPMKLZMDJEGAEPH-UHFFFAOYSA-N
MW358.22 g/mol
LogP4.36
Rot. Bonds6

About 1-[4-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine

1-[4-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine (PubChem CID 102947408) has the molecular formula C12H15BrF3NOS and a molecular weight of 358.22 g/mol. Its IUPAC name is 1-[4-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine
PubChem CID102947408
Molecular FormulaC12H15BrF3NOS
Molecular Weight358.22 g/mol
Exact Mass357.00
IUPAC Name1-[4-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Br)cc1OCCSC(F)(F)F
InChIInChI=1S/C12H15BrF3NOS/c1-8(17-2)10-4-3-9(13)7-11(10)18-5-6-19-12(14,15)16/h3-4,7-8,17H,5-6H2,1-2H3
InChIKeyPMKLZMDJEGAEPH-UHFFFAOYSA-N
XLogP4.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 54.36
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-methyl-1-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine
CID 116615019
4-bromo-1-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene
CID 107284054
1-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-N-methylethanamine
CID 82975510
3-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 82976384
1-[2-fluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine
CID 107716449
5-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]pentan-1-ol
CID 102947337
1-(4-bromo-2-prop-2-enoxyphenyl)-N-methylethanamine
CID 102947422
1-[4-bromo-2-(2-butoxyethoxy)phenyl]-N-methylethanamine
CID 82976374
1-[4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-N-methylethanamine
CID 82976180
1-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-3-methoxypropan-2-ol
CID 102947332
(1S)-1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine
CID 104891255
1-[4-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-N-methylethanamine
CID 82975373

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine?
The IUPAC name of 1-[4-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine (CID 102947408) is 1-[4-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[4-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine?
The canonical SMILES for 1-[4-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine is CNC(C)c1ccc(Br)cc1OCCSC(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine?
The InChIKey is PMKLZMDJEGAEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NOS/c1-8(17-2)10-4-3-9(13)7-11(10)18-5-6-19-12(14,15)16/h3-4,7-8,17H,5-6H2,1-2H3.
What are the key properties of 1-[4-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine?
1-[4-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine has a molecular weight of 358.22 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine is sourced from PubChem (CID 102947408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).