2-(difluoromethoxy)-4-fluoro-N-(pyridin-4-ylmethyl)aniline

C13H11F3N2O — CID 84591650

IUPAC2-(difluoromethoxy)-4-fluoro-N-(pyridin-4-ylmethyl)aniline
SMILESFc1ccc(NCc2ccncc2)c(OC(F)F)c1
InChIInChI=1S/C13H11F3N2O/c14-10-1-2-11(12(7-10)19-13(15)16)18-8-9-3-5-17-6-4-9/h1-7,13,18H,8H2
InChIKeyKVSUYNKNNLOHPE-UHFFFAOYSA-N
MW268.24 g/mol
LogP3.43
Rot. Bonds5

About 2-(difluoromethoxy)-4-fluoro-N-(pyridin-4-ylmethyl)aniline

2-(difluoromethoxy)-4-fluoro-N-(pyridin-4-ylmethyl)aniline (PubChem CID 84591650) has the molecular formula C13H11F3N2O and a molecular weight of 268.24 g/mol. Its IUPAC name is 2-(difluoromethoxy)-4-fluoro-N-(pyridin-4-ylmethyl)aniline.

Molecular Properties

Compound Name2-(difluoromethoxy)-4-fluoro-N-(pyridin-4-ylmethyl)aniline
PubChem CID84591650
Molecular FormulaC13H11F3N2O
Molecular Weight268.24 g/mol
Exact Mass268.08
IUPAC Name2-(difluoromethoxy)-4-fluoro-N-(pyridin-4-ylmethyl)aniline
SMILESFc1ccc(NCc2ccncc2)c(OC(F)F)c1
InChIInChI=1S/C13H11F3N2O/c14-10-1-2-11(12(7-10)19-13(15)16)18-8-9-3-5-17-6-4-9/h1-7,13,18H,8H2
InChIKeyKVSUYNKNNLOHPE-UHFFFAOYSA-N
XLogP3.43
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-4-fluoro-N-(pyridin-4-ylmethyl)aniline?
The IUPAC name of 2-(difluoromethoxy)-4-fluoro-N-(pyridin-4-ylmethyl)aniline (CID 84591650) is 2-(difluoromethoxy)-4-fluoro-N-(pyridin-4-ylmethyl)aniline.
What is the SMILES notation for 2-(difluoromethoxy)-4-fluoro-N-(pyridin-4-ylmethyl)aniline?
The canonical SMILES for 2-(difluoromethoxy)-4-fluoro-N-(pyridin-4-ylmethyl)aniline is Fc1ccc(NCc2ccncc2)c(OC(F)F)c1.
What is the InChIKey of 2-(difluoromethoxy)-4-fluoro-N-(pyridin-4-ylmethyl)aniline?
The InChIKey is KVSUYNKNNLOHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O/c14-10-1-2-11(12(7-10)19-13(15)16)18-8-9-3-5-17-6-4-9/h1-7,13,18H,8H2.
What are the key properties of 2-(difluoromethoxy)-4-fluoro-N-(pyridin-4-ylmethyl)aniline?
2-(difluoromethoxy)-4-fluoro-N-(pyridin-4-ylmethyl)aniline has a molecular weight of 268.24 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-4-fluoro-N-(pyridin-4-ylmethyl)aniline is sourced from PubChem (CID 84591650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).