3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]propyl-trimethylazanium chloride

C14H15ClF16N2O — CID 88715255

IUPAC3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]propyl-trimethylazanium chloride
SMILESC[N+](C)(C)CCCN(F)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Cl-]
InChIInChI=1S/C14H15F16N2O.ClH/c1-32(2,3)6-4-5-31(30)7(33)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29;/h4-6H2,1-3H3;1H/q+1;/p-1
InChIKeyIPZCCSLDURWHBM-UHFFFAOYSA-M
MW566.71 g/mol
LogP2.17
Rot. Bonds10

About 3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]propyl-trimethylazanium chloride

3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]propyl-trimethylazanium chloride (PubChem CID 88715255) has the molecular formula C14H15ClF16N2O and a molecular weight of 566.71 g/mol. Its IUPAC name is 3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]propyl-trimethylazanium chloride.

Molecular Properties

Compound Name3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]propyl-trimethylazanium chloride
PubChem CID88715255
Molecular FormulaC14H15ClF16N2O
Molecular Weight566.71 g/mol
Exact Mass566.06
IUPAC Name3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]propyl-trimethylazanium chloride
SMILESC[N+](C)(C)CCCN(F)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Cl-]
InChIInChI=1S/C14H15F16N2O.ClH/c1-32(2,3)6-4-5-31(30)7(33)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29;/h4-6H2,1-3H3;1H/q+1;/p-1
InChIKeyIPZCCSLDURWHBM-UHFFFAOYSA-M
XLogP2.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.71
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]propyl-trimethylazanium chloride?
The IUPAC name of 3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]propyl-trimethylazanium chloride (CID 88715255) is 3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]propyl-trimethylazanium chloride.
What is the SMILES notation for 3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]propyl-trimethylazanium chloride?
The canonical SMILES for 3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]propyl-trimethylazanium chloride is C[N+](C)(C)CCCN(F)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Cl-].
What is the InChIKey of 3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]propyl-trimethylazanium chloride?
The InChIKey is IPZCCSLDURWHBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15F16N2O.ClH/c1-32(2,3)6-4-5-31(30)7(33)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29;/h4-6H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]propyl-trimethylazanium chloride?
3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]propyl-trimethylazanium chloride has a molecular weight of 566.71 g/mol, XLogP of 2.17, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]propyl-trimethylazanium chloride is sourced from PubChem (CID 88715255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).