5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyridin-2-amine

C20H15ClF2N2O3 — CID 71105451

About 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyridin-2-amine

5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyridin-2-amine (PubChem CID 71105451) has the molecular formula C20H15ClF2N2O3 and a molecular weight of 404.80 g/mol. Its IUPAC name is 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyridin-2-amine
• PubChem CID: 71105451
• Molecular Formula: C20H15ClF2N2O3
• Molecular Weight: 404.80 g/mol
• Exact Mass: 404.07
• IUPAC Name: 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyridin-2-amine
• SMILES: COc1ccccc1CNc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
• InChI: InChI=1S/C20H15ClF2N2O3/c1-26-16-5-3-2-4-13(16)11-25-19-7-6-12(10-24-19)14-8-17-18(9-15(14)21)28-20(22,23)27-17/h2-10H,11H2,1H3,(H,24,25)
• InChIKey: ATJZJFNKLXGVLI-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 52.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.80
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyridin-2-amine?

The IUPAC name of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyridin-2-amine (CID 71105451) is 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyridin-2-amine.

What is the SMILES notation for 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyridin-2-amine?

The canonical SMILES for 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyridin-2-amine is COc1ccccc1CNc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.

What is the InChIKey of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyridin-2-amine?

The InChIKey is ATJZJFNKLXGVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N2O3/c1-26-16-5-3-2-4-13(16)11-25-19-7-6-12(10-24-19)14-8-17-18(9-15(14)21)28-20(22,23)27-17/h2-10H,11H2,1H3,(H,24,25).

What are the key properties of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyridin-2-amine?

5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyridin-2-amine has a molecular weight of 404.80 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 71105451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).