3-(aminomethyl)-N-methyl-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]aniline

C16H17F3N2OS — CID 23378692

IUPAC3-(aminomethyl)-N-methyl-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]aniline
SMILESCNc1ccc(Oc2ccc(SC)c(C(F)(F)F)c2)c(CN)c1
InChIInChI=1S/C16H17F3N2OS/c1-21-11-3-5-14(10(7-11)9-20)22-12-4-6-15(23-2)13(8-12)16(17,18)19/h3-8,21H,9,20H2,1-2H3
InChIKeyOENJEBJLUAIBLC-UHFFFAOYSA-N
MW342.39 g/mol
LogP4.72
Rot. Bonds5

About 3-(aminomethyl)-N-methyl-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]aniline

3-(aminomethyl)-N-methyl-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]aniline (PubChem CID 23378692) has the molecular formula C16H17F3N2OS and a molecular weight of 342.39 g/mol. Its IUPAC name is 3-(aminomethyl)-N-methyl-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]aniline.

Molecular Properties

Compound Name3-(aminomethyl)-N-methyl-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]aniline
PubChem CID23378692
Molecular FormulaC16H17F3N2OS
Molecular Weight342.39 g/mol
Exact Mass342.10
IUPAC Name3-(aminomethyl)-N-methyl-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]aniline
SMILESCNc1ccc(Oc2ccc(SC)c(C(F)(F)F)c2)c(CN)c1
InChIInChI=1S/C16H17F3N2OS/c1-21-11-3-5-14(10(7-11)9-20)22-12-4-6-15(23-2)13(8-12)16(17,18)19/h3-8,21H,9,20H2,1-2H3
InChIKeyOENJEBJLUAIBLC-UHFFFAOYSA-N
XLogP4.72
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-bromo-2-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]phenyl]-N-methylmethanamine
CID 23378651
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)-4-fluoro-N-methylaniline
CID 82502624
4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)aniline
CID 63648643
[3-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-pyridinyl]methanamine
CID 102746859
[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]methanamine
CID 43138655
[4-(2,4-dichlorophenoxy)-2-(trifluoromethyl)phenyl]methanamine
CID 43528649
1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]-N-methylmethanamine
CID 102747370
[2-(4-fluoro-3-methylphenoxy)-5-methylphenyl]methanamine
CID 107926537
[5-fluoro-2-[3-(trifluoromethyl)phenoxy]phenyl]methanamine
CID 63673150
N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-methylsulfanyl-3-(trifluoromethyl)aniline
CID 140666711
[2-(3,5-difluorophenoxy)-5-methylphenyl]methanamine
CID 107926515

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-methyl-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]aniline?
The IUPAC name of 3-(aminomethyl)-N-methyl-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]aniline (CID 23378692) is 3-(aminomethyl)-N-methyl-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]aniline.
What is the SMILES notation for 3-(aminomethyl)-N-methyl-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]aniline?
The canonical SMILES for 3-(aminomethyl)-N-methyl-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]aniline is CNc1ccc(Oc2ccc(SC)c(C(F)(F)F)c2)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-N-methyl-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]aniline?
The InChIKey is OENJEBJLUAIBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2OS/c1-21-11-3-5-14(10(7-11)9-20)22-12-4-6-15(23-2)13(8-12)16(17,18)19/h3-8,21H,9,20H2,1-2H3.
What are the key properties of 3-(aminomethyl)-N-methyl-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]aniline?
3-(aminomethyl)-N-methyl-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]aniline has a molecular weight of 342.39 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-methyl-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]aniline is sourced from PubChem (CID 23378692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).