N,N-dibenzyl-4-(trifluoromethylsulfonyl)aniline

C21H18F3NO2S — CID 19995061

IUPACN,N-dibenzyl-4-(trifluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C21H18F3NO2S/c22-21(23,24)28(26,27)20-13-11-19(12-14-20)25(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-14H,15-16H2
InChIKeyQKIGOIFEYIWGIJ-UHFFFAOYSA-N
MW405.44 g/mol
LogP5.19
Rot. Bonds6

About N,N-dibenzyl-4-(trifluoromethylsulfonyl)aniline

N,N-dibenzyl-4-(trifluoromethylsulfonyl)aniline (PubChem CID 19995061) has the molecular formula C21H18F3NO2S and a molecular weight of 405.44 g/mol. Its IUPAC name is N,N-dibenzyl-4-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN,N-dibenzyl-4-(trifluoromethylsulfonyl)aniline
PubChem CID19995061
Molecular FormulaC21H18F3NO2S
Molecular Weight405.44 g/mol
Exact Mass405.10
IUPAC NameN,N-dibenzyl-4-(trifluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C21H18F3NO2S/c22-21(23,24)28(26,27)20-13-11-19(12-14-20)25(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-14H,15-16H2
InChIKeyQKIGOIFEYIWGIJ-UHFFFAOYSA-N
XLogP5.19
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.44
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-4-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N,N-dibenzyl-4-(trifluoromethylsulfonyl)aniline (CID 19995061) is N,N-dibenzyl-4-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N,N-dibenzyl-4-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N,N-dibenzyl-4-(trifluoromethylsulfonyl)aniline is O=S(=O)(c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of N,N-dibenzyl-4-(trifluoromethylsulfonyl)aniline?
The InChIKey is QKIGOIFEYIWGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO2S/c22-21(23,24)28(26,27)20-13-11-19(12-14-20)25(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-14H,15-16H2.
What are the key properties of N,N-dibenzyl-4-(trifluoromethylsulfonyl)aniline?
N,N-dibenzyl-4-(trifluoromethylsulfonyl)aniline has a molecular weight of 405.44 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-4-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 19995061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).