2-(difluoromethylsulfonyl)-N-(3-ethoxypropyl)aniline

C12H17F2NO3S — CID 43455399

IUPAC2-(difluoromethylsulfonyl)-N-(3-ethoxypropyl)aniline
SMILESCCOCCCNc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C12H17F2NO3S/c1-2-18-9-5-8-15-10-6-3-4-7-11(10)19(16,17)12(13)14/h3-4,6-7,12,15H,2,5,8-9H2,1H3
InChIKeyYCGHZYOZUXWYLC-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.52
Rot. Bonds8

About 2-(difluoromethylsulfonyl)-N-(3-ethoxypropyl)aniline

2-(difluoromethylsulfonyl)-N-(3-ethoxypropyl)aniline (PubChem CID 43455399) has the molecular formula C12H17F2NO3S and a molecular weight of 293.34 g/mol. Its IUPAC name is 2-(difluoromethylsulfonyl)-N-(3-ethoxypropyl)aniline.

Molecular Properties

Compound Name2-(difluoromethylsulfonyl)-N-(3-ethoxypropyl)aniline
PubChem CID43455399
Molecular FormulaC12H17F2NO3S
Molecular Weight293.34 g/mol
Exact Mass293.09
IUPAC Name2-(difluoromethylsulfonyl)-N-(3-ethoxypropyl)aniline
SMILESCCOCCCNc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C12H17F2NO3S/c1-2-18-9-5-8-15-10-6-3-4-7-11(10)19(16,17)12(13)14/h3-4,6-7,12,15H,2,5,8-9H2,1H3
InChIKeyYCGHZYOZUXWYLC-UHFFFAOYSA-N
XLogP2.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(difluoromethylsulfonyl)-N-(3-ethoxypropyl)aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfonyl)-N-(3-ethoxypropyl)aniline?
The IUPAC name of 2-(difluoromethylsulfonyl)-N-(3-ethoxypropyl)aniline (CID 43455399) is 2-(difluoromethylsulfonyl)-N-(3-ethoxypropyl)aniline.
What is the SMILES notation for 2-(difluoromethylsulfonyl)-N-(3-ethoxypropyl)aniline?
The canonical SMILES for 2-(difluoromethylsulfonyl)-N-(3-ethoxypropyl)aniline is CCOCCCNc1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of 2-(difluoromethylsulfonyl)-N-(3-ethoxypropyl)aniline?
The InChIKey is YCGHZYOZUXWYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO3S/c1-2-18-9-5-8-15-10-6-3-4-7-11(10)19(16,17)12(13)14/h3-4,6-7,12,15H,2,5,8-9H2,1H3.
What are the key properties of 2-(difluoromethylsulfonyl)-N-(3-ethoxypropyl)aniline?
2-(difluoromethylsulfonyl)-N-(3-ethoxypropyl)aniline has a molecular weight of 293.34 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfonyl)-N-(3-ethoxypropyl)aniline is sourced from PubChem (CID 43455399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).