5-ethyl-N-(1,1,2,2,3,3-hexafluorononyl)-2-methyloctan-1-amine

C20H37F6N — CID 22637662

IUPAC5-ethyl-N-(1,1,2,2,3,3-hexafluorononyl)-2-methyloctan-1-amine
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(F)NCC(C)CCC(CC)CCC
InChIInChI=1S/C20H37F6N/c1-5-8-9-10-14-18(21,22)19(23,24)20(25,26)27-15-16(4)12-13-17(7-3)11-6-2/h16-17,27H,5-15H2,1-4H3
InChIKeyZVEHUHDQZORFAE-UHFFFAOYSA-N
MW405.51 g/mol
LogP7.65
Rot. Bonds16

About 5-ethyl-N-(1,1,2,2,3,3-hexafluorononyl)-2-methyloctan-1-amine

5-ethyl-N-(1,1,2,2,3,3-hexafluorononyl)-2-methyloctan-1-amine (PubChem CID 22637662) has the molecular formula C20H37F6N and a molecular weight of 405.51 g/mol. Its IUPAC name is 5-ethyl-N-(1,1,2,2,3,3-hexafluorononyl)-2-methyloctan-1-amine.

Molecular Properties

Compound Name5-ethyl-N-(1,1,2,2,3,3-hexafluorononyl)-2-methyloctan-1-amine
PubChem CID22637662
Molecular FormulaC20H37F6N
Molecular Weight405.51 g/mol
Exact Mass405.28
IUPAC Name5-ethyl-N-(1,1,2,2,3,3-hexafluorononyl)-2-methyloctan-1-amine
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(F)NCC(C)CCC(CC)CCC
InChIInChI=1S/C20H37F6N/c1-5-8-9-10-14-18(21,22)19(23,24)20(25,26)27-15-16(4)12-13-17(7-3)11-6-2/h16-17,27H,5-15H2,1-4H3
InChIKeyZVEHUHDQZORFAE-UHFFFAOYSA-N
XLogP7.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.51
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-(1,1,2,2,3,3-hexafluorononyl)-2-methyloctan-1-amine?
The IUPAC name of 5-ethyl-N-(1,1,2,2,3,3-hexafluorononyl)-2-methyloctan-1-amine (CID 22637662) is 5-ethyl-N-(1,1,2,2,3,3-hexafluorononyl)-2-methyloctan-1-amine.
What is the SMILES notation for 5-ethyl-N-(1,1,2,2,3,3-hexafluorononyl)-2-methyloctan-1-amine?
The canonical SMILES for 5-ethyl-N-(1,1,2,2,3,3-hexafluorononyl)-2-methyloctan-1-amine is CCCCCCC(F)(F)C(F)(F)C(F)(F)NCC(C)CCC(CC)CCC.
What is the InChIKey of 5-ethyl-N-(1,1,2,2,3,3-hexafluorononyl)-2-methyloctan-1-amine?
The InChIKey is ZVEHUHDQZORFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37F6N/c1-5-8-9-10-14-18(21,22)19(23,24)20(25,26)27-15-16(4)12-13-17(7-3)11-6-2/h16-17,27H,5-15H2,1-4H3.
What are the key properties of 5-ethyl-N-(1,1,2,2,3,3-hexafluorononyl)-2-methyloctan-1-amine?
5-ethyl-N-(1,1,2,2,3,3-hexafluorononyl)-2-methyloctan-1-amine has a molecular weight of 405.51 g/mol, XLogP of 7.65, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-(1,1,2,2,3,3-hexafluorononyl)-2-methyloctan-1-amine is sourced from PubChem (CID 22637662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).