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

C12H15F4NOS — CID 107716449

IUPAC1-[2-fluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(OCCSC(F)(F)F)cc1F
InChIInChI=1S/C12H15F4NOS/c1-8(17-2)10-4-3-9(7-11(10)13)18-5-6-19-12(14,15)16/h3-4,7-8,17H,5-6H2,1-2H3
InChIKeyOGZGMQOQLMULBF-UHFFFAOYSA-N
MW297.32 g/mol
LogP3.74
Rot. Bonds6

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

1-[2-fluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine (PubChem CID 107716449) has the molecular formula C12H15F4NOS and a molecular weight of 297.32 g/mol. Its IUPAC name is 1-[2-fluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[2-fluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine
PubChem CID107716449
Molecular FormulaC12H15F4NOS
Molecular Weight297.32 g/mol
Exact Mass297.08
IUPAC Name1-[2-fluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(OCCSC(F)(F)F)cc1F
InChIInChI=1S/C12H15F4NOS/c1-8(17-2)10-4-3-9(7-11(10)13)18-5-6-19-12(14,15)16/h3-4,7-8,17H,5-6H2,1-2H3
InChIKeyOGZGMQOQLMULBF-UHFFFAOYSA-N
XLogP3.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.74
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

1-[2-fluoro-4-(4-methoxybutoxy)phenyl]-N-methylethanamine
CID 107716952
1-[4-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine
CID 102947408
1-[4-[2-(diethylamino)ethoxy]-2-fluorophenyl]-N-methylethanamine
CID 107716917
N-methyl-1-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine
CID 116615019
2-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]-N-methylacetamide
CID 107716600
3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid
CID 107716703
methyl 3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoate
CID 107716503
3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]-2-methylpropanamide
CID 107716852
N-butan-2-yl-2-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]acetamide
CID 107716470
1-(2-fluoro-4-pentan-2-yloxyphenyl)-N-methylethanamine
CID 107891171
1-[2-chloro-4-(3,3,3-trifluoropropoxy)phenyl]-N-methylethanamine
CID 82954332
1-ethoxy-3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]propan-2-ol
CID 107716918

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine?
The IUPAC name of 1-[2-fluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine (CID 107716449) is 1-[2-fluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[2-fluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine?
The canonical SMILES for 1-[2-fluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine is CNC(C)c1ccc(OCCSC(F)(F)F)cc1F.
What is the InChIKey of 1-[2-fluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine?
The InChIKey is OGZGMQOQLMULBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4NOS/c1-8(17-2)10-4-3-9(7-11(10)13)18-5-6-19-12(14,15)16/h3-4,7-8,17H,5-6H2,1-2H3.
What are the key properties of 1-[2-fluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine?
1-[2-fluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine has a molecular weight of 297.32 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine is sourced from PubChem (CID 107716449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).