2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)octan-1-amine

C16H5F30N — CID 18450406

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)octan-1-amine
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CNCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H5F30N/c17-3(18,5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)43)1-47-2-4(19,20)6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(44,45)46/h47H,1-2H2
InChIKeyFTLIVFJKISSELN-UHFFFAOYSA-N
MW781.16 g/mol
LogP9.32
Rot. Bonds14

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)octan-1-amine

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)octan-1-amine (PubChem CID 18450406) has the molecular formula C16H5F30N and a molecular weight of 781.16 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)octan-1-amine.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)octan-1-amine
PubChem CID18450406
Molecular FormulaC16H5F30N
Molecular Weight781.16 g/mol
Exact Mass780.99
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)octan-1-amine
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CNCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H5F30N/c17-3(18,5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)43)1-47-2-4(19,20)6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(44,45)46/h47H,1-2H2
InChIKeyFTLIVFJKISSELN-UHFFFAOYSA-N
XLogP9.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.16
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)octan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)octan-1-amine?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)octan-1-amine (CID 18450406) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)octan-1-amine.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)octan-1-amine?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)octan-1-amine is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CNCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)octan-1-amine?
The InChIKey is FTLIVFJKISSELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H5F30N/c17-3(18,5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)43)1-47-2-4(19,20)6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(44,45)46/h47H,1-2H2.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)octan-1-amine?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)octan-1-amine has a molecular weight of 781.16 g/mol, XLogP of 9.32, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)octan-1-amine is sourced from PubChem (CID 18450406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).