1,1,2,2,3,3,4,4-octafluoro-N,N-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pentan-1-amine

C13H3F26N — CID 90441308

About 1,1,2,2,3,3,4,4-octafluoro-N,N-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pentan-1-amine

1,1,2,2,3,3,4,4-octafluoro-N,N-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pentan-1-amine (PubChem CID 90441308) has the molecular formula C13H3F26N and a molecular weight of 667.12 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4-octafluoro-N,N-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pentan-1-amine.

Molecular Properties

• Compound Name: 1,1,2,2,3,3,4,4-octafluoro-N,N-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pentan-1-amine
• PubChem CID: 90441308
• Molecular Formula: C13H3F26N
• Molecular Weight: 667.12 g/mol
• Exact Mass: 666.99
• IUPAC Name: 1,1,2,2,3,3,4,4-octafluoro-N,N-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pentan-1-amine
• SMILES: CC(F)(F)C(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C13H3F26N/c1-2(14,15)3(16,17)6(22,23)11(34,35)40(12(36,37)7(24,25)4(18,19)9(28,29)30)13(38,39)8(26,27)5(20,21)10(31,32)33/h1H3
• InChIKey: WNJYMMIZGJDBNK-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.12
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-N,N-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pentan-1-amine?

The IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-N,N-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pentan-1-amine (CID 90441308) is 1,1,2,2,3,3,4,4-octafluoro-N,N-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pentan-1-amine.

What is the SMILES notation for 1,1,2,2,3,3,4,4-octafluoro-N,N-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pentan-1-amine?

The canonical SMILES for 1,1,2,2,3,3,4,4-octafluoro-N,N-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pentan-1-amine is CC(F)(F)C(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 1,1,2,2,3,3,4,4-octafluoro-N,N-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pentan-1-amine?

The InChIKey is WNJYMMIZGJDBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H3F26N/c1-2(14,15)3(16,17)6(22,23)11(34,35)40(12(36,37)7(24,25)4(18,19)9(28,29)30)13(38,39)8(26,27)5(20,21)10(31,32)33/h1H3.

What are the key properties of 1,1,2,2,3,3,4,4-octafluoro-N,N-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pentan-1-amine?

1,1,2,2,3,3,4,4-octafluoro-N,N-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pentan-1-amine has a molecular weight of 667.12 g/mol, XLogP of 8.66, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3,4,4-octafluoro-N,N-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pentan-1-amine is sourced from PubChem (CID 90441308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).