N-ethyl-4,4,5,5,6,6,7,7,7-nonafluoro-2-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)heptan-1-amine

C14H13F18N — CID 118123637

About N-ethyl-4,4,5,5,6,6,7,7,7-nonafluoro-2-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)heptan-1-amine

N-ethyl-4,4,5,5,6,6,7,7,7-nonafluoro-2-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)heptan-1-amine (PubChem CID 118123637) has the molecular formula C14H13F18N and a molecular weight of 537.23 g/mol. Its IUPAC name is N-ethyl-4,4,5,5,6,6,7,7,7-nonafluoro-2-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)heptan-1-amine.

Molecular Properties

• Compound Name: N-ethyl-4,4,5,5,6,6,7,7,7-nonafluoro-2-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)heptan-1-amine
• PubChem CID: 118123637
• Molecular Formula: C14H13F18N
• Molecular Weight: 537.23 g/mol
• Exact Mass: 537.08
• IUPAC Name: N-ethyl-4,4,5,5,6,6,7,7,7-nonafluoro-2-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)heptan-1-amine
• SMILES: CCNCC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C14H13F18N/c1-2-33-5-6(3-7(15,16)9(19,20)11(23,24)13(27,28)29)4-8(17,18)10(21,22)12(25,26)14(30,31)32/h6,33H,2-5H2,1H3
• InChIKey: BKPIAHXCMLLZMS-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.23
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4,4,5,5,6,6,7,7,7-nonafluoro-2-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)heptan-1-amine?

The IUPAC name of N-ethyl-4,4,5,5,6,6,7,7,7-nonafluoro-2-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)heptan-1-amine (CID 118123637) is N-ethyl-4,4,5,5,6,6,7,7,7-nonafluoro-2-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)heptan-1-amine.

What is the SMILES notation for N-ethyl-4,4,5,5,6,6,7,7,7-nonafluoro-2-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)heptan-1-amine?

The canonical SMILES for N-ethyl-4,4,5,5,6,6,7,7,7-nonafluoro-2-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)heptan-1-amine is CCNCC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of N-ethyl-4,4,5,5,6,6,7,7,7-nonafluoro-2-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)heptan-1-amine?

The InChIKey is BKPIAHXCMLLZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F18N/c1-2-33-5-6(3-7(15,16)9(19,20)11(23,24)13(27,28)29)4-8(17,18)10(21,22)12(25,26)14(30,31)32/h6,33H,2-5H2,1H3.

What are the key properties of N-ethyl-4,4,5,5,6,6,7,7,7-nonafluoro-2-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)heptan-1-amine?

N-ethyl-4,4,5,5,6,6,7,7,7-nonafluoro-2-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)heptan-1-amine has a molecular weight of 537.23 g/mol, XLogP of 6.93, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4,4,5,5,6,6,7,7,7-nonafluoro-2-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)heptan-1-amine is sourced from PubChem (CID 118123637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).