2-(methylsulfinylmethyl)-N-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]aniline

C22H20F3NO2S — CID 139004195

IUPAC2-(methylsulfinylmethyl)-N-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]aniline
SMILESCS(=O)Cc1ccccc1NCc1cccc(Oc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H20F3NO2S/c1-29(27)15-17-7-2-3-11-21(17)26-14-16-6-4-9-19(12-16)28-20-10-5-8-18(13-20)22(23,24)25/h2-13,26H,14-15H2,1H3
InChIKeyBBDRQWZXVLCCHO-UHFFFAOYSA-N
MW419.47 g/mol
LogP5.99
Rot. Bonds7

About 2-(methylsulfinylmethyl)-N-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]aniline

2-(methylsulfinylmethyl)-N-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]aniline (PubChem CID 139004195) has the molecular formula C22H20F3NO2S and a molecular weight of 419.47 g/mol. Its IUPAC name is 2-(methylsulfinylmethyl)-N-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]aniline.

Molecular Properties

Compound Name2-(methylsulfinylmethyl)-N-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]aniline
PubChem CID139004195
Molecular FormulaC22H20F3NO2S
Molecular Weight419.47 g/mol
Exact Mass419.12
IUPAC Name2-(methylsulfinylmethyl)-N-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]aniline
SMILESCS(=O)Cc1ccccc1NCc1cccc(Oc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H20F3NO2S/c1-29(27)15-17-7-2-3-11-21(17)26-14-16-6-4-9-19(12-16)28-20-10-5-8-18(13-20)22(23,24)25/h2-13,26H,14-15H2,1H3
InChIKeyBBDRQWZXVLCCHO-UHFFFAOYSA-N
XLogP5.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.47
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]aniline
CID 107104393
methyl 2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]acetate
CID 151514749
N,N-dimethyl-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanamine
CID 142071235
2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 28521330
1-[3-(3-tert-butylphenoxy)phenyl]-N-methylmethanamine
CID 63942522
[3-[3-(trifluoromethyl)phenoxy]phenyl]methanamine;hydrochloride
CID 133056705
1-[[(S)-(3-methoxyphenyl)methylsulfinyl]methyl]-3-(trifluoromethyl)benzene
CID 94812111
2-[3-[(2-ethylanilino)methyl]phenoxy]acetonitrile
CID 43764488
N-[2-(ethylaminomethyl)phenyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 119439280
N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 10658372
N-(2-methyl-1-phenylpropan-2-yl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100758798
1-phenyl-N-[3-(trifluoromethyl)phenoxy]methanamine
CID 91170353

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfinylmethyl)-N-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]aniline?
The IUPAC name of 2-(methylsulfinylmethyl)-N-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]aniline (CID 139004195) is 2-(methylsulfinylmethyl)-N-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]aniline.
What is the SMILES notation for 2-(methylsulfinylmethyl)-N-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]aniline?
The canonical SMILES for 2-(methylsulfinylmethyl)-N-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]aniline is CS(=O)Cc1ccccc1NCc1cccc(Oc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-(methylsulfinylmethyl)-N-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]aniline?
The InChIKey is BBDRQWZXVLCCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO2S/c1-29(27)15-17-7-2-3-11-21(17)26-14-16-6-4-9-19(12-16)28-20-10-5-8-18(13-20)22(23,24)25/h2-13,26H,14-15H2,1H3.
What are the key properties of 2-(methylsulfinylmethyl)-N-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]aniline?
2-(methylsulfinylmethyl)-N-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]aniline has a molecular weight of 419.47 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfinylmethyl)-N-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]aniline is sourced from PubChem (CID 139004195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).