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

C19H12ClF3N2O2 — CID 71105450

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

5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]pyridin-2-amine (PubChem CID 71105450) has the molecular formula C19H12ClF3N2O2 and a molecular weight of 392.76 g/mol. Its IUPAC name is 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]pyridin-2-amine
• PubChem CID: 71105450
• Molecular Formula: C19H12ClF3N2O2
• Molecular Weight: 392.76 g/mol
• Exact Mass: 392.05
• IUPAC Name: 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]pyridin-2-amine
• SMILES: Fc1cccc(CNc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1
• InChI: InChI=1S/C19H12ClF3N2O2/c20-15-8-17-16(26-19(22,23)27-17)7-14(15)12-4-5-18(25-10-12)24-9-11-2-1-3-13(21)6-11/h1-8,10H,9H2,(H,24,25)
• InChIKey: VQLUDVVLMTYQHA-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 43.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.76
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]pyridin-2-amine (CID 71105450) is 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]pyridin-2-amine.

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

The canonical SMILES for 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]pyridin-2-amine is Fc1cccc(CNc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1.

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

The InChIKey is VQLUDVVLMTYQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N2O2/c20-15-8-17-16(26-19(22,23)27-17)7-14(15)12-4-5-18(25-10-12)24-9-11-2-1-3-13(21)6-11/h1-8,10H,9H2,(H,24,25).

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

5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]pyridin-2-amine has a molecular weight of 392.76 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 71105450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).