4-(difluoromethoxy)-N-(2-propan-2-ylsulfonylethyl)aniline

C12H17F2NO3S — CID 106723179

IUPAC4-(difluoromethoxy)-N-(2-propan-2-ylsulfonylethyl)aniline
SMILESCC(C)S(=O)(=O)CCNc1ccc(OC(F)F)cc1
InChIInChI=1S/C12H17F2NO3S/c1-9(2)19(16,17)8-7-15-10-3-5-11(6-4-10)18-12(13)14/h3-6,9,12,15H,7-8H2,1-2H3
InChIKeySOTVKHGLYUYCFE-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.52
Rot. Bonds7

About 4-(difluoromethoxy)-N-(2-propan-2-ylsulfonylethyl)aniline

4-(difluoromethoxy)-N-(2-propan-2-ylsulfonylethyl)aniline (PubChem CID 106723179) has the molecular formula C12H17F2NO3S and a molecular weight of 293.33 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-(2-propan-2-ylsulfonylethyl)aniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-(2-propan-2-ylsulfonylethyl)aniline
PubChem CID106723179
Molecular FormulaC12H17F2NO3S
Molecular Weight293.33 g/mol
Exact Mass293.09
IUPAC Name4-(difluoromethoxy)-N-(2-propan-2-ylsulfonylethyl)aniline
SMILESCC(C)S(=O)(=O)CCNc1ccc(OC(F)F)cc1
InChIInChI=1S/C12H17F2NO3S/c1-9(2)19(16,17)8-7-15-10-3-5-11(6-4-10)18-12(13)14/h3-6,9,12,15H,7-8H2,1-2H3
InChIKeySOTVKHGLYUYCFE-UHFFFAOYSA-N
XLogP2.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 4-(difluoromethoxy)-N-(2-propan-2-ylsulfonylethyl)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

4-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline
CID 106722923
N-(2-tert-butylsulfonylethyl)-4-propan-2-yloxyaniline
CID 106723144
4-propan-2-yloxy-N-(2-propylsulfonylethyl)aniline
CID 106723145
N-butyl-4-(difluoromethoxy)aniline
CID 28623906
(2R)-1-[4-(difluoromethoxy)anilino]propan-2-ol
CID 106931834
N-[4-(difluoromethoxy)phenyl]-3-methylsulfonylpropanamide
CID 134034634
4-[4-(difluoromethoxy)anilino]-N-methylbutanamide
CID 63892048
4-bromo-3-chloro-N-(2-propan-2-ylsulfonylethyl)aniline
CID 107619790
2-[4-(difluoromethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 47015468
N-(2-ethylsulfonylethyl)-4-methoxyaniline
CID 43807675
6-[4-(difluoromethoxy)anilino]hexan-1-ol
CID 113264757
N-[4-(3-methylbutylamino)phenyl]-4-propan-2-yloxybenzenesulfonamide
CID 112985174

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-(2-propan-2-ylsulfonylethyl)aniline?
The IUPAC name of 4-(difluoromethoxy)-N-(2-propan-2-ylsulfonylethyl)aniline (CID 106723179) is 4-(difluoromethoxy)-N-(2-propan-2-ylsulfonylethyl)aniline.
What is the SMILES notation for 4-(difluoromethoxy)-N-(2-propan-2-ylsulfonylethyl)aniline?
The canonical SMILES for 4-(difluoromethoxy)-N-(2-propan-2-ylsulfonylethyl)aniline is CC(C)S(=O)(=O)CCNc1ccc(OC(F)F)cc1.
What is the InChIKey of 4-(difluoromethoxy)-N-(2-propan-2-ylsulfonylethyl)aniline?
The InChIKey is SOTVKHGLYUYCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO3S/c1-9(2)19(16,17)8-7-15-10-3-5-11(6-4-10)18-12(13)14/h3-6,9,12,15H,7-8H2,1-2H3.
What are the key properties of 4-(difluoromethoxy)-N-(2-propan-2-ylsulfonylethyl)aniline?
4-(difluoromethoxy)-N-(2-propan-2-ylsulfonylethyl)aniline has a molecular weight of 293.33 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-(2-propan-2-ylsulfonylethyl)aniline is sourced from PubChem (CID 106723179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).