1-[5-bromo-2-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]phenyl]-N-methylmethanamine

C16H15BrF3NOS — CID 23378651

IUPAC1-[5-bromo-2-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)ccc1Oc1ccc(SC)c(C(F)(F)F)c1
InChIInChI=1S/C16H15BrF3NOS/c1-21-9-10-7-11(17)3-5-14(10)22-12-4-6-15(23-2)13(8-12)16(18,19)20/h3-8,21H,9H2,1-2H3
InChIKeyAEAZHDLXKUPLRW-UHFFFAOYSA-N
MW406.27 g/mol
LogP5.70
Rot. Bonds5

About 1-[5-bromo-2-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]phenyl]-N-methylmethanamine

1-[5-bromo-2-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]phenyl]-N-methylmethanamine (PubChem CID 23378651) has the molecular formula C16H15BrF3NOS and a molecular weight of 406.27 g/mol. Its IUPAC name is 1-[5-bromo-2-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-bromo-2-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]phenyl]-N-methylmethanamine
PubChem CID23378651
Molecular FormulaC16H15BrF3NOS
Molecular Weight406.27 g/mol
Exact Mass405.00
IUPAC Name1-[5-bromo-2-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)ccc1Oc1ccc(SC)c(C(F)(F)F)c1
InChIInChI=1S/C16H15BrF3NOS/c1-21-9-10-7-11(17)3-5-14(10)22-12-4-6-15(23-2)13(8-12)16(18,19)20/h3-8,21H,9H2,1-2H3
InChIKeyAEAZHDLXKUPLRW-UHFFFAOYSA-N
XLogP5.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.27
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-bromo-2-(3-fluorophenoxy)phenyl]-N-methylmethanamine
CID 114061865
3-[[acetyl(methyl)amino]methyl]-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide;3-(methylaminomethyl)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide
CID 90868118
3-(aminomethyl)-N-methyl-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]aniline
CID 23378692
1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]-N-methylmethanamine
CID 102747370
5-bromo-2-(4-methylsulfanylphenoxy)benzaldehyde;1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
CID 161031207
1-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-pyridinyl]-N-methylmethanamine
CID 102747358
1-[2-(4-bromo-3-fluorophenoxy)-5-fluorophenyl]-N-methylmethanamine
CID 65201228
3-[4-bromo-2-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63901635
1-[2-(5-bromo-2-fluorophenoxy)-5-fluorophenyl]-N-methylmethanamine
CID 114674362
1-[5-bromo-2-(3-fluoropropoxy)phenyl]-N-methylmethanamine
CID 81105522
2-(methylaminomethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinatoamino)benzene
CID 58129642
1-[2-(3,4-dichlorophenoxy)-5-methylsulfanylphenyl]-N-methylmethanamine
CID 10131454

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[5-bromo-2-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]phenyl]-N-methylmethanamine (CID 23378651) is 1-[5-bromo-2-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-bromo-2-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-bromo-2-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]phenyl]-N-methylmethanamine is CNCc1cc(Br)ccc1Oc1ccc(SC)c(C(F)(F)F)c1.
What is the InChIKey of 1-[5-bromo-2-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]phenyl]-N-methylmethanamine?
The InChIKey is AEAZHDLXKUPLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3NOS/c1-21-9-10-7-11(17)3-5-14(10)22-12-4-6-15(23-2)13(8-12)16(18,19)20/h3-8,21H,9H2,1-2H3.
What are the key properties of 1-[5-bromo-2-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]phenyl]-N-methylmethanamine?
1-[5-bromo-2-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]phenyl]-N-methylmethanamine has a molecular weight of 406.27 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]phenyl]-N-methylmethanamine is sourced from PubChem (CID 23378651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).