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

C11H15F2NO3S — CID 43383583

IUPAC2-(difluoromethylsulfonyl)-N-(3-methoxypropyl)aniline
SMILESCOCCCNc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C11H15F2NO3S/c1-17-8-4-7-14-9-5-2-3-6-10(9)18(15,16)11(12)13/h2-3,5-6,11,14H,4,7-8H2,1H3
InChIKeyDWCZOBPHAXZCCD-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.13
Rot. Bonds7

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

2-(difluoromethylsulfonyl)-N-(3-methoxypropyl)aniline (PubChem CID 43383583) has the molecular formula C11H15F2NO3S and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-(difluoromethylsulfonyl)-N-(3-methoxypropyl)aniline.

Molecular Properties

Compound Name2-(difluoromethylsulfonyl)-N-(3-methoxypropyl)aniline
PubChem CID43383583
Molecular FormulaC11H15F2NO3S
Molecular Weight279.31 g/mol
Exact Mass279.07
IUPAC Name2-(difluoromethylsulfonyl)-N-(3-methoxypropyl)aniline
SMILESCOCCCNc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C11H15F2NO3S/c1-17-8-4-7-14-9-5-2-3-6-10(9)18(15,16)11(12)13/h2-3,5-6,11,14H,4,7-8H2,1H3
InChIKeyDWCZOBPHAXZCCD-UHFFFAOYSA-N
XLogP2.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfonyl)-N-(3-methoxypropyl)aniline?
The IUPAC name of 2-(difluoromethylsulfonyl)-N-(3-methoxypropyl)aniline (CID 43383583) is 2-(difluoromethylsulfonyl)-N-(3-methoxypropyl)aniline.
What is the SMILES notation for 2-(difluoromethylsulfonyl)-N-(3-methoxypropyl)aniline?
The canonical SMILES for 2-(difluoromethylsulfonyl)-N-(3-methoxypropyl)aniline is COCCCNc1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of 2-(difluoromethylsulfonyl)-N-(3-methoxypropyl)aniline?
The InChIKey is DWCZOBPHAXZCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO3S/c1-17-8-4-7-14-9-5-2-3-6-10(9)18(15,16)11(12)13/h2-3,5-6,11,14H,4,7-8H2,1H3.
What are the key properties of 2-(difluoromethylsulfonyl)-N-(3-methoxypropyl)aniline?
2-(difluoromethylsulfonyl)-N-(3-methoxypropyl)aniline has a molecular weight of 279.31 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfonyl)-N-(3-methoxypropyl)aniline is sourced from PubChem (CID 43383583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).