3-[2-(difluoromethylsulfonyl)anilino]propan-1-ol

C10H13F2NO3S — CID 43455403

IUPAC3-[2-(difluoromethylsulfonyl)anilino]propan-1-ol
SMILESO=S(=O)(c1ccccc1NCCCO)C(F)F
InChIInChI=1S/C10H13F2NO3S/c11-10(12)17(15,16)9-5-2-1-4-8(9)13-6-3-7-14/h1-2,4-5,10,13-14H,3,6-7H2
InChIKeyDNAFCKKHHLIMJB-UHFFFAOYSA-N
MW265.28 g/mol
LogP1.48
Rot. Bonds6

About 3-[2-(difluoromethylsulfonyl)anilino]propan-1-ol

3-[2-(difluoromethylsulfonyl)anilino]propan-1-ol (PubChem CID 43455403) has the molecular formula C10H13F2NO3S and a molecular weight of 265.28 g/mol. Its IUPAC name is 3-[2-(difluoromethylsulfonyl)anilino]propan-1-ol.

Molecular Properties

Compound Name3-[2-(difluoromethylsulfonyl)anilino]propan-1-ol
PubChem CID43455403
Molecular FormulaC10H13F2NO3S
Molecular Weight265.28 g/mol
Exact Mass265.06
IUPAC Name3-[2-(difluoromethylsulfonyl)anilino]propan-1-ol
SMILESO=S(=O)(c1ccccc1NCCCO)C(F)F
InChIInChI=1S/C10H13F2NO3S/c11-10(12)17(15,16)9-5-2-1-4-8(9)13-6-3-7-14/h1-2,4-5,10,13-14H,3,6-7H2
InChIKeyDNAFCKKHHLIMJB-UHFFFAOYSA-N
XLogP1.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(difluoromethylsulfonyl)phenyl]hexane-1,6-diamine
CID 107844931
2-(difluoromethylsulfonyl)-N-(5-methylsulfanylpentyl)aniline
CID 104925514
2-(difluoromethylsulfonyl)-N-(2-methylsulfonylethyl)aniline
CID 54934651
3-[2-(difluoromethylsulfonyl)anilino]propane-1,2-diol
CID 66177121
4-[2-(difluoromethylsulfonyl)anilino]-3,3-dimethylbutan-1-ol
CID 103705332
3-[2-(difluoromethylsulfonyl)anilino]-N,N-dimethylpropanamide
CID 60925281
N-[2-(difluoromethylsulfonyl)phenyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62641444
2-(difluoromethylsulfonyl)-N-(3-imidazol-1-ylpropyl)aniline
CID 43455408
2-[2-(difluoromethylsulfonyl)anilino]-N-ethylethanesulfonamide
CID 106337997
2-(difluoromethylsulfonyl)-N-(2-pyridin-4-ylethyl)aniline
CID 60904511
N-(3-chloropentyl)-2-(difluoromethylsulfonyl)aniline
CID 113497856
2-[2-[2-(difluoromethylsulfonyl)anilino]ethoxy]acetamide
CID 106239402

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethylsulfonyl)anilino]propan-1-ol?
The IUPAC name of 3-[2-(difluoromethylsulfonyl)anilino]propan-1-ol (CID 43455403) is 3-[2-(difluoromethylsulfonyl)anilino]propan-1-ol.
What is the SMILES notation for 3-[2-(difluoromethylsulfonyl)anilino]propan-1-ol?
The canonical SMILES for 3-[2-(difluoromethylsulfonyl)anilino]propan-1-ol is O=S(=O)(c1ccccc1NCCCO)C(F)F.
What is the InChIKey of 3-[2-(difluoromethylsulfonyl)anilino]propan-1-ol?
The InChIKey is DNAFCKKHHLIMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NO3S/c11-10(12)17(15,16)9-5-2-1-4-8(9)13-6-3-7-14/h1-2,4-5,10,13-14H,3,6-7H2.
What are the key properties of 3-[2-(difluoromethylsulfonyl)anilino]propan-1-ol?
3-[2-(difluoromethylsulfonyl)anilino]propan-1-ol has a molecular weight of 265.28 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethylsulfonyl)anilino]propan-1-ol is sourced from PubChem (CID 43455403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).