2-(difluoromethylsulfonyl)-N-(pyridin-2-ylmethyl)aniline

C13H12F2N2O2S — CID 43455395

IUPAC2-(difluoromethylsulfonyl)-N-(pyridin-2-ylmethyl)aniline
SMILESO=S(=O)(c1ccccc1NCc1ccccn1)C(F)F
InChIInChI=1S/C13H12F2N2O2S/c14-13(15)20(18,19)12-7-2-1-6-11(12)17-9-10-5-3-4-8-16-10/h1-8,13,17H,9H2
InChIKeyMNDUWSYZZWRPBQ-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.69
Rot. Bonds5

About 2-(difluoromethylsulfonyl)-N-(pyridin-2-ylmethyl)aniline

2-(difluoromethylsulfonyl)-N-(pyridin-2-ylmethyl)aniline (PubChem CID 43455395) has the molecular formula C13H12F2N2O2S and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-(difluoromethylsulfonyl)-N-(pyridin-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-(difluoromethylsulfonyl)-N-(pyridin-2-ylmethyl)aniline
PubChem CID43455395
Molecular FormulaC13H12F2N2O2S
Molecular Weight298.31 g/mol
Exact Mass298.06
IUPAC Name2-(difluoromethylsulfonyl)-N-(pyridin-2-ylmethyl)aniline
SMILESO=S(=O)(c1ccccc1NCc1ccccn1)C(F)F
InChIInChI=1S/C13H12F2N2O2S/c14-13(15)20(18,19)12-7-2-1-6-11(12)17-9-10-5-3-4-8-16-10/h1-8,13,17H,9H2
InChIKeyMNDUWSYZZWRPBQ-UHFFFAOYSA-N
XLogP2.69
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfonyl)-N-(pyridin-2-ylmethyl)aniline?
The IUPAC name of 2-(difluoromethylsulfonyl)-N-(pyridin-2-ylmethyl)aniline (CID 43455395) is 2-(difluoromethylsulfonyl)-N-(pyridin-2-ylmethyl)aniline.
What is the SMILES notation for 2-(difluoromethylsulfonyl)-N-(pyridin-2-ylmethyl)aniline?
The canonical SMILES for 2-(difluoromethylsulfonyl)-N-(pyridin-2-ylmethyl)aniline is O=S(=O)(c1ccccc1NCc1ccccn1)C(F)F.
What is the InChIKey of 2-(difluoromethylsulfonyl)-N-(pyridin-2-ylmethyl)aniline?
The InChIKey is MNDUWSYZZWRPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2S/c14-13(15)20(18,19)12-7-2-1-6-11(12)17-9-10-5-3-4-8-16-10/h1-8,13,17H,9H2.
What are the key properties of 2-(difluoromethylsulfonyl)-N-(pyridin-2-ylmethyl)aniline?
2-(difluoromethylsulfonyl)-N-(pyridin-2-ylmethyl)aniline has a molecular weight of 298.31 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfonyl)-N-(pyridin-2-ylmethyl)aniline is sourced from PubChem (CID 43455395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).