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

C13H12F2N2O2S — CID 43455314

IUPAC4-(difluoromethylsulfonyl)-N-(pyridin-2-ylmethyl)aniline
SMILESO=S(=O)(c1ccc(NCc2ccccn2)cc1)C(F)F
InChIInChI=1S/C13H12F2N2O2S/c14-13(15)20(18,19)12-6-4-10(5-7-12)17-9-11-3-1-2-8-16-11/h1-8,13,17H,9H2
InChIKeyCECNGTALPYSNQB-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.69
Rot. Bonds5

About 4-(difluoromethylsulfonyl)-N-(pyridin-2-ylmethyl)aniline

4-(difluoromethylsulfonyl)-N-(pyridin-2-ylmethyl)aniline (PubChem CID 43455314) has the molecular formula C13H12F2N2O2S and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-(pyridin-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-(pyridin-2-ylmethyl)aniline
PubChem CID43455314
Molecular FormulaC13H12F2N2O2S
Molecular Weight298.31 g/mol
Exact Mass298.06
IUPAC Name4-(difluoromethylsulfonyl)-N-(pyridin-2-ylmethyl)aniline
SMILESO=S(=O)(c1ccc(NCc2ccccn2)cc1)C(F)F
InChIInChI=1S/C13H12F2N2O2S/c14-13(15)20(18,19)12-6-4-10(5-7-12)17-9-11-3-1-2-8-16-11/h1-8,13,17H,9H2
InChIKeyCECNGTALPYSNQB-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 4-(difluoromethylsulfonyl)-N-(pyridin-2-ylmethyl)aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-(pyridin-2-ylmethyl)aniline (CID 43455314) is 4-(difluoromethylsulfonyl)-N-(pyridin-2-ylmethyl)aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-(pyridin-2-ylmethyl)aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-(pyridin-2-ylmethyl)aniline is O=S(=O)(c1ccc(NCc2ccccn2)cc1)C(F)F.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-(pyridin-2-ylmethyl)aniline?
The InChIKey is CECNGTALPYSNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2S/c14-13(15)20(18,19)12-6-4-10(5-7-12)17-9-11-3-1-2-8-16-11/h1-8,13,17H,9H2.
What are the key properties of 4-(difluoromethylsulfonyl)-N-(pyridin-2-ylmethyl)aniline?
4-(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 4-(difluoromethylsulfonyl)-N-(pyridin-2-ylmethyl)aniline is sourced from PubChem (CID 43455314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).