4,4,5,5,6,6,7,7,8-nonafluoro-N-(4,4,5,5,6,6,7,7,8-nonafluorononyl)nonan-1-amine

C18H21F18N — CID 18792137

IUPAC4,4,5,5,6,6,7,7,8-nonafluoro-N-(4,4,5,5,6,6,7,7,8-nonafluorononyl)nonan-1-amine
SMILESCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCNCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)F
InChIInChI=1S/C18H21F18N/c1-9(19)13(25,26)17(33,34)15(29,30)11(21,22)5-3-7-37-8-4-6-12(23,24)16(31,32)18(35,36)14(27,28)10(2)20/h9-10,37H,3-8H2,1-2H3
InChIKeyBISYUDPXAMMKNY-UHFFFAOYSA-N
MW593.34 g/mol
LogP7.93
Rot. Bonds16

About 4,4,5,5,6,6,7,7,8-nonafluoro-N-(4,4,5,5,6,6,7,7,8-nonafluorononyl)nonan-1-amine

4,4,5,5,6,6,7,7,8-nonafluoro-N-(4,4,5,5,6,6,7,7,8-nonafluorononyl)nonan-1-amine (PubChem CID 18792137) has the molecular formula C18H21F18N and a molecular weight of 593.34 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8-nonafluoro-N-(4,4,5,5,6,6,7,7,8-nonafluorononyl)nonan-1-amine.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8-nonafluoro-N-(4,4,5,5,6,6,7,7,8-nonafluorononyl)nonan-1-amine
PubChem CID18792137
Molecular FormulaC18H21F18N
Molecular Weight593.34 g/mol
Exact Mass593.14
IUPAC Name4,4,5,5,6,6,7,7,8-nonafluoro-N-(4,4,5,5,6,6,7,7,8-nonafluorononyl)nonan-1-amine
SMILESCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCNCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)F
InChIInChI=1S/C18H21F18N/c1-9(19)13(25,26)17(33,34)15(29,30)11(21,22)5-3-7-37-8-4-6-12(23,24)16(31,32)18(35,36)14(27,28)10(2)20/h9-10,37H,3-8H2,1-2H3
InChIKeyBISYUDPXAMMKNY-UHFFFAOYSA-N
XLogP7.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.34
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8-nonafluoro-N-(4,4,5,5,6,6,7,7,8-nonafluorononyl)nonan-1-amine?
The IUPAC name of 4,4,5,5,6,6,7,7,8-nonafluoro-N-(4,4,5,5,6,6,7,7,8-nonafluorononyl)nonan-1-amine (CID 18792137) is 4,4,5,5,6,6,7,7,8-nonafluoro-N-(4,4,5,5,6,6,7,7,8-nonafluorononyl)nonan-1-amine.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8-nonafluoro-N-(4,4,5,5,6,6,7,7,8-nonafluorononyl)nonan-1-amine?
The canonical SMILES for 4,4,5,5,6,6,7,7,8-nonafluoro-N-(4,4,5,5,6,6,7,7,8-nonafluorononyl)nonan-1-amine is CC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCNCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)F.
What is the InChIKey of 4,4,5,5,6,6,7,7,8-nonafluoro-N-(4,4,5,5,6,6,7,7,8-nonafluorononyl)nonan-1-amine?
The InChIKey is BISYUDPXAMMKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F18N/c1-9(19)13(25,26)17(33,34)15(29,30)11(21,22)5-3-7-37-8-4-6-12(23,24)16(31,32)18(35,36)14(27,28)10(2)20/h9-10,37H,3-8H2,1-2H3.
What are the key properties of 4,4,5,5,6,6,7,7,8-nonafluoro-N-(4,4,5,5,6,6,7,7,8-nonafluorononyl)nonan-1-amine?
4,4,5,5,6,6,7,7,8-nonafluoro-N-(4,4,5,5,6,6,7,7,8-nonafluorononyl)nonan-1-amine has a molecular weight of 593.34 g/mol, XLogP of 7.93, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8-nonafluoro-N-(4,4,5,5,6,6,7,7,8-nonafluorononyl)nonan-1-amine is sourced from PubChem (CID 18792137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).