N-(1,3-benzodioxol-5-yl)-8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanamide

C15H6ClF14NO3 — CID 4639450

About N-(1,3-benzodioxol-5-yl)-8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanamide

N-(1,3-benzodioxol-5-yl)-8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanamide (PubChem CID 4639450) has the molecular formula C15H6ClF14NO3 and a molecular weight of 549.64 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanamide
• PubChem CID: 4639450
• Molecular Formula: C15H6ClF14NO3
• Molecular Weight: 549.64 g/mol
• Exact Mass: 548.98
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanamide
• SMILES: O=C(Nc1ccc2c(c1)OCO2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
• InChI: InChI=1S/C15H6ClF14NO3/c16-15(29,30)14(27,28)13(25,26)12(23,24)11(21,22)10(19,20)9(17,18)8(32)31-5-1-2-6-7(3-5)34-4-33-6/h1-3H,4H2,(H,31,32)
• InChIKey: JWCKPOXFYCZVPK-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.64
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanamide (CID 4639450) is N-(1,3-benzodioxol-5-yl)-8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanamide is O=C(Nc1ccc2c(c1)OCO2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanamide?

The InChIKey is JWCKPOXFYCZVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6ClF14NO3/c16-15(29,30)14(27,28)13(25,26)12(23,24)11(21,22)10(19,20)9(17,18)8(32)31-5-1-2-6-7(3-5)34-4-33-6/h1-3H,4H2,(H,31,32).

What are the key properties of N-(1,3-benzodioxol-5-yl)-8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanamide?

N-(1,3-benzodioxol-5-yl)-8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanamide has a molecular weight of 549.64 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanamide is sourced from PubChem (CID 4639450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).