4-(difluoromethylsulfonyl)-N-(4-methoxybutyl)aniline

C12H17F2NO3S — CID 60965121

IUPAC4-(difluoromethylsulfonyl)-N-(4-methoxybutyl)aniline
SMILESCOCCCCNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C12H17F2NO3S/c1-18-9-3-2-8-15-10-4-6-11(7-5-10)19(16,17)12(13)14/h4-7,12,15H,2-3,8-9H2,1H3
InChIKeyXKWPCCSJKGXQOU-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.52
Rot. Bonds8

About 4-(difluoromethylsulfonyl)-N-(4-methoxybutyl)aniline

4-(difluoromethylsulfonyl)-N-(4-methoxybutyl)aniline (PubChem CID 60965121) has the molecular formula C12H17F2NO3S and a molecular weight of 293.33 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-(4-methoxybutyl)aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-(4-methoxybutyl)aniline
PubChem CID60965121
Molecular FormulaC12H17F2NO3S
Molecular Weight293.33 g/mol
Exact Mass293.09
IUPAC Name4-(difluoromethylsulfonyl)-N-(4-methoxybutyl)aniline
SMILESCOCCCCNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C12H17F2NO3S/c1-18-9-3-2-8-15-10-4-6-11(7-5-10)19(16,17)12(13)14/h4-7,12,15H,2-3,8-9H2,1H3
InChIKeyXKWPCCSJKGXQOU-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 ≤ 500293.33
LogP ≤ 52.52
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-(4-methoxybutyl)aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-(4-methoxybutyl)aniline (CID 60965121) is 4-(difluoromethylsulfonyl)-N-(4-methoxybutyl)aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-(4-methoxybutyl)aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-(4-methoxybutyl)aniline is COCCCCNc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-(4-methoxybutyl)aniline?
The InChIKey is XKWPCCSJKGXQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO3S/c1-18-9-3-2-8-15-10-4-6-11(7-5-10)19(16,17)12(13)14/h4-7,12,15H,2-3,8-9H2,1H3.
What are the key properties of 4-(difluoromethylsulfonyl)-N-(4-methoxybutyl)aniline?
4-(difluoromethylsulfonyl)-N-(4-methoxybutyl)aniline has a molecular weight of 293.33 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 4-(difluoromethylsulfonyl)-N-(4-methoxybutyl)aniline is sourced from PubChem (CID 60965121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).