4-[2-(difluoromethylsulfonyl)anilino]-1-methoxybutan-2-ol

C12H17F2NO4S — CID 103875676

IUPAC4-[2-(difluoromethylsulfonyl)anilino]-1-methoxybutan-2-ol
SMILESCOCC(O)CCNc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C12H17F2NO4S/c1-19-8-9(16)6-7-15-10-4-2-3-5-11(10)20(17,18)12(13)14/h2-5,9,12,15-16H,6-8H2,1H3
InChIKeyIYSPIVOHMWKHFJ-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.49
Rot. Bonds8

About 4-[2-(difluoromethylsulfonyl)anilino]-1-methoxybutan-2-ol

4-[2-(difluoromethylsulfonyl)anilino]-1-methoxybutan-2-ol (PubChem CID 103875676) has the molecular formula C12H17F2NO4S and a molecular weight of 309.33 g/mol. Its IUPAC name is 4-[2-(difluoromethylsulfonyl)anilino]-1-methoxybutan-2-ol.

Molecular Properties

Compound Name4-[2-(difluoromethylsulfonyl)anilino]-1-methoxybutan-2-ol
PubChem CID103875676
Molecular FormulaC12H17F2NO4S
Molecular Weight309.33 g/mol
Exact Mass309.08
IUPAC Name4-[2-(difluoromethylsulfonyl)anilino]-1-methoxybutan-2-ol
SMILESCOCC(O)CCNc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C12H17F2NO4S/c1-19-8-9(16)6-7-15-10-4-2-3-5-11(10)20(17,18)12(13)14/h2-5,9,12,15-16H,6-8H2,1H3
InChIKeyIYSPIVOHMWKHFJ-UHFFFAOYSA-N
XLogP1.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-hydroxy-4-methoxybutyl)amino]-N-propylbenzenesulfonamide
CID 106245938
2-(difluoromethylsulfonyl)-N-[2-(2-methylpropoxy)ethyl]aniline
CID 115620846
N-(3-chloropentyl)-2-(difluoromethylsulfonyl)aniline
CID 113497856
3-[2-(difluoromethylsulfonyl)anilino]propan-1-ol
CID 43455403
2-(difluoromethylsulfonyl)-N-(2-methylsulfonylethyl)aniline
CID 54934651
N-[2-(difluoromethylsulfonyl)phenyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62641444
3-[2-(difluoromethylsulfonyl)anilino]propane-1,2-diol
CID 66177121
2-[2-[2-(difluoromethylsulfonyl)anilino]ethoxy]acetamide
CID 106239402
3-[2-(difluoromethylsulfonyl)anilino]-N,N-dimethylpropanamide
CID 60925281
3-[2-(difluoromethylsulfonyl)anilino]-2-methoxypropanoic acid
CID 106108570
N-tert-butyl-2-[2-(difluoromethylsulfonyl)anilino]acetamide
CID 78954690
2-[2-(difluoromethylsulfonyl)anilino]-N-ethylethanesulfonamide
CID 106337997

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethylsulfonyl)anilino]-1-methoxybutan-2-ol?
The IUPAC name of 4-[2-(difluoromethylsulfonyl)anilino]-1-methoxybutan-2-ol (CID 103875676) is 4-[2-(difluoromethylsulfonyl)anilino]-1-methoxybutan-2-ol.
What is the SMILES notation for 4-[2-(difluoromethylsulfonyl)anilino]-1-methoxybutan-2-ol?
The canonical SMILES for 4-[2-(difluoromethylsulfonyl)anilino]-1-methoxybutan-2-ol is COCC(O)CCNc1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of 4-[2-(difluoromethylsulfonyl)anilino]-1-methoxybutan-2-ol?
The InChIKey is IYSPIVOHMWKHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO4S/c1-19-8-9(16)6-7-15-10-4-2-3-5-11(10)20(17,18)12(13)14/h2-5,9,12,15-16H,6-8H2,1H3.
What are the key properties of 4-[2-(difluoromethylsulfonyl)anilino]-1-methoxybutan-2-ol?
4-[2-(difluoromethylsulfonyl)anilino]-1-methoxybutan-2-ol has a molecular weight of 309.33 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethylsulfonyl)anilino]-1-methoxybutan-2-ol is sourced from PubChem (CID 103875676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).