N,N-dimethyl-3-(trifluoromethylsulfonyl)aniline

C9H10F3NO2S — CID 139243138

IUPACN,N-dimethyl-3-(trifluoromethylsulfonyl)aniline
SMILESCN(C)c1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C9H10F3NO2S/c1-13(2)7-4-3-5-8(6-7)16(14,15)9(10,11)12/h3-6H,1-2H3
InChIKeyVYSVDSJFEUFOAE-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.05
Rot. Bonds2

About N,N-dimethyl-3-(trifluoromethylsulfonyl)aniline

N,N-dimethyl-3-(trifluoromethylsulfonyl)aniline (PubChem CID 139243138) has the molecular formula C9H10F3NO2S and a molecular weight of 253.25 g/mol. Its IUPAC name is N,N-dimethyl-3-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN,N-dimethyl-3-(trifluoromethylsulfonyl)aniline
PubChem CID139243138
Molecular FormulaC9H10F3NO2S
Molecular Weight253.25 g/mol
Exact Mass253.04
IUPAC NameN,N-dimethyl-3-(trifluoromethylsulfonyl)aniline
SMILESCN(C)c1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C9H10F3NO2S/c1-13(2)7-4-3-5-8(6-7)16(14,15)9(10,11)12/h3-6H,1-2H3
InChIKeyVYSVDSJFEUFOAE-UHFFFAOYSA-N
XLogP2.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N,N-dimethyl-3-(trifluoromethylsulfonyl)aniline (CID 139243138) is N,N-dimethyl-3-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N,N-dimethyl-3-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N,N-dimethyl-3-(trifluoromethylsulfonyl)aniline is CN(C)c1cccc(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of N,N-dimethyl-3-(trifluoromethylsulfonyl)aniline?
The InChIKey is VYSVDSJFEUFOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S/c1-13(2)7-4-3-5-8(6-7)16(14,15)9(10,11)12/h3-6H,1-2H3.
What are the key properties of N,N-dimethyl-3-(trifluoromethylsulfonyl)aniline?
N,N-dimethyl-3-(trifluoromethylsulfonyl)aniline has a molecular weight of 253.25 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 139243138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).