2-(difluoromethylsulfonyl)-N-(oxolan-3-ylmethyl)aniline

C12H15F2NO3S — CID 43726810

IUPAC2-(difluoromethylsulfonyl)-N-(oxolan-3-ylmethyl)aniline
SMILESO=S(=O)(c1ccccc1NCC1CCOC1)C(F)F
InChIInChI=1S/C12H15F2NO3S/c13-12(14)19(16,17)11-4-2-1-3-10(11)15-7-9-5-6-18-8-9/h1-4,9,12,15H,5-8H2
InChIKeyJVEPGIKSNXUFPA-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.13
Rot. Bonds5

About 2-(difluoromethylsulfonyl)-N-(oxolan-3-ylmethyl)aniline

2-(difluoromethylsulfonyl)-N-(oxolan-3-ylmethyl)aniline (PubChem CID 43726810) has the molecular formula C12H15F2NO3S and a molecular weight of 291.32 g/mol. Its IUPAC name is 2-(difluoromethylsulfonyl)-N-(oxolan-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-(difluoromethylsulfonyl)-N-(oxolan-3-ylmethyl)aniline
PubChem CID43726810
Molecular FormulaC12H15F2NO3S
Molecular Weight291.32 g/mol
Exact Mass291.07
IUPAC Name2-(difluoromethylsulfonyl)-N-(oxolan-3-ylmethyl)aniline
SMILESO=S(=O)(c1ccccc1NCC1CCOC1)C(F)F
InChIInChI=1S/C12H15F2NO3S/c13-12(14)19(16,17)11-4-2-1-3-10(11)15-7-9-5-6-18-8-9/h1-4,9,12,15H,5-8H2
InChIKeyJVEPGIKSNXUFPA-UHFFFAOYSA-N
XLogP2.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfonyl)-N-(oxolan-3-ylmethyl)aniline?
The IUPAC name of 2-(difluoromethylsulfonyl)-N-(oxolan-3-ylmethyl)aniline (CID 43726810) is 2-(difluoromethylsulfonyl)-N-(oxolan-3-ylmethyl)aniline.
What is the SMILES notation for 2-(difluoromethylsulfonyl)-N-(oxolan-3-ylmethyl)aniline?
The canonical SMILES for 2-(difluoromethylsulfonyl)-N-(oxolan-3-ylmethyl)aniline is O=S(=O)(c1ccccc1NCC1CCOC1)C(F)F.
What is the InChIKey of 2-(difluoromethylsulfonyl)-N-(oxolan-3-ylmethyl)aniline?
The InChIKey is JVEPGIKSNXUFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3S/c13-12(14)19(16,17)11-4-2-1-3-10(11)15-7-9-5-6-18-8-9/h1-4,9,12,15H,5-8H2.
What are the key properties of 2-(difluoromethylsulfonyl)-N-(oxolan-3-ylmethyl)aniline?
2-(difluoromethylsulfonyl)-N-(oxolan-3-ylmethyl)aniline has a molecular weight of 291.32 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfonyl)-N-(oxolan-3-ylmethyl)aniline is sourced from PubChem (CID 43726810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).