4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline

C13H19F2NO2S — CID 60966150

IUPAC4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline
SMILESCC(C)(C)CCNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C13H19F2NO2S/c1-13(2,3)8-9-16-10-4-6-11(7-5-10)19(17,18)12(14)15/h4-7,12,16H,8-9H2,1-3H3
InChIKeyITGFGNVOPUQGMA-UHFFFAOYSA-N
MW291.36 g/mol
LogP3.53
Rot. Bonds5

About 4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline

4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline (PubChem CID 60966150) has the molecular formula C13H19F2NO2S and a molecular weight of 291.36 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline
PubChem CID60966150
Molecular FormulaC13H19F2NO2S
Molecular Weight291.36 g/mol
Exact Mass291.11
IUPAC Name4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline
SMILESCC(C)(C)CCNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C13H19F2NO2S/c1-13(2,3)8-9-16-10-4-6-11(7-5-10)19(17,18)12(14)15/h4-7,12,16H,8-9H2,1-3H3
InChIKeyITGFGNVOPUQGMA-UHFFFAOYSA-N
XLogP3.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-(Methylsulfonyl)phenyl)piperazine
CID 735904
Thiol-aryl sulfone, 13
CID 25138253
Thiol-aryl sulfone, 16
CID 25138254
4-[4-(Methylamino)phenyl]sulfonylaniline
CID 504062
N-Methyl-2-(methylsulfonyl)benzenamine
CID 14196351
N1-ethyl-4-trifluoromethanesulfonylbenzene-1,2-diamine
CID 703518
1-[2-Fluoro-4-(methylsulfonyl)phenyl]piperazine
CID 2782730
4-fluoro-N-(4-(methylsulfonyl)phenyl)aniline
CID 46937407
1-(4-((Trifluoromethyl)sulfonyl)phenyl)pyrrolidine
CID 2190063
4-(2-Fluoropropylamino)Benzenesulfonamide
CID 71578980
4-[4-(Ethylamino)phenyl]sulfonylaniline
CID 284730
N~2~-ethyl-4-[(trifluoromethyl)sulfonyl]-1,2-benzenediamine
CID 693633

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline (CID 60966150) is 4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline is CC(C)(C)CCNc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline?
The InChIKey is ITGFGNVOPUQGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO2S/c1-13(2,3)8-9-16-10-4-6-11(7-5-10)19(17,18)12(14)15/h4-7,12,16H,8-9H2,1-3H3.
What are the key properties of 4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline?
4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline has a molecular weight of 291.36 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline is sourced from PubChem (CID 60966150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).