4-(difluoromethylsulfonyl)-N-(1,4-dioxan-2-ylmethyl)aniline

C12H15F2NO4S — CID 61024980

IUPAC4-(difluoromethylsulfonyl)-N-(1,4-dioxan-2-ylmethyl)aniline
SMILESO=S(=O)(c1ccc(NCC2COCCO2)cc1)C(F)F
InChIInChI=1S/C12H15F2NO4S/c13-12(14)20(16,17)11-3-1-9(2-4-11)15-7-10-8-18-5-6-19-10/h1-4,10,12,15H,5-8H2
InChIKeyGAQXYXQLRZHTJG-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.51
Rot. Bonds5

About 4-(difluoromethylsulfonyl)-N-(1,4-dioxan-2-ylmethyl)aniline

4-(difluoromethylsulfonyl)-N-(1,4-dioxan-2-ylmethyl)aniline (PubChem CID 61024980) has the molecular formula C12H15F2NO4S and a molecular weight of 307.32 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-(1,4-dioxan-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-(1,4-dioxan-2-ylmethyl)aniline
PubChem CID61024980
Molecular FormulaC12H15F2NO4S
Molecular Weight307.32 g/mol
Exact Mass307.07
IUPAC Name4-(difluoromethylsulfonyl)-N-(1,4-dioxan-2-ylmethyl)aniline
SMILESO=S(=O)(c1ccc(NCC2COCCO2)cc1)C(F)F
InChIInChI=1S/C12H15F2NO4S/c13-12(14)20(16,17)11-3-1-9(2-4-11)15-7-10-8-18-5-6-19-10/h1-4,10,12,15H,5-8H2
InChIKeyGAQXYXQLRZHTJG-UHFFFAOYSA-N
XLogP1.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-(1,4-dioxan-2-ylmethyl)aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-(1,4-dioxan-2-ylmethyl)aniline (CID 61024980) is 4-(difluoromethylsulfonyl)-N-(1,4-dioxan-2-ylmethyl)aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-(1,4-dioxan-2-ylmethyl)aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-(1,4-dioxan-2-ylmethyl)aniline is O=S(=O)(c1ccc(NCC2COCCO2)cc1)C(F)F.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-(1,4-dioxan-2-ylmethyl)aniline?
The InChIKey is GAQXYXQLRZHTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO4S/c13-12(14)20(16,17)11-3-1-9(2-4-11)15-7-10-8-18-5-6-19-10/h1-4,10,12,15H,5-8H2.
What are the key properties of 4-(difluoromethylsulfonyl)-N-(1,4-dioxan-2-ylmethyl)aniline?
4-(difluoromethylsulfonyl)-N-(1,4-dioxan-2-ylmethyl)aniline has a molecular weight of 307.32 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-(1,4-dioxan-2-ylmethyl)aniline is sourced from PubChem (CID 61024980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).