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

C13H11F3N2O2S — CID 43427576

IUPACN-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccc(NCc2ccccn2)cc1)C(F)(F)F
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)21(19,20)12-6-4-10(5-7-12)18-9-11-3-1-2-8-17-11/h1-8,18H,9H2
InChIKeyZSBLEMWEGGSWLA-UHFFFAOYSA-N
MW316.30 g/mol
LogP2.99
Rot. Bonds4

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

N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfonyl)aniline (PubChem CID 43427576) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfonyl)aniline
PubChem CID43427576
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC NameN-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccc(NCc2ccccn2)cc1)C(F)(F)F
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)21(19,20)12-6-4-10(5-7-12)18-9-11-3-1-2-8-17-11/h1-8,18H,9H2
InChIKeyZSBLEMWEGGSWLA-UHFFFAOYSA-N
XLogP2.99
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfonyl)aniline (CID 43427576) is N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfonyl)aniline is O=S(=O)(c1ccc(NCc2ccccn2)cc1)C(F)(F)F.
What is the InChIKey of N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfonyl)aniline?
The InChIKey is ZSBLEMWEGGSWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c14-13(15,16)21(19,20)12-6-4-10(5-7-12)18-9-11-3-1-2-8-17-11/h1-8,18H,9H2.
What are the key properties of N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfonyl)aniline?
N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfonyl)aniline has a molecular weight of 316.30 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 43427576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).