3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotetradeca-1,13-diyne

C14H2F20 — CID 12769962

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotetradeca-1,13-diyne
SMILESC#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C#C
InChIInChI=1S/C14H2F20/c1-3-5(15,16)7(19,20)9(23,24)11(27,28)13(31,32)14(33,34)12(29,30)10(25,26)8(21,22)6(17,18)4-2/h1-2H
InChIKeyXPDCGZNEQGNIDF-UHFFFAOYSA-N
MW550.13 g/mol
LogP6.61
Rot. Bonds9

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotetradeca-1,13-diyne

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotetradeca-1,13-diyne (PubChem CID 12769962) has the molecular formula C14H2F20 and a molecular weight of 550.13 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotetradeca-1,13-diyne.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotetradeca-1,13-diyne
PubChem CID12769962
Molecular FormulaC14H2F20
Molecular Weight550.13 g/mol
Exact Mass549.98
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotetradeca-1,13-diyne
SMILESC#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C#C
InChIInChI=1S/C14H2F20/c1-3-5(15,16)7(19,20)9(23,24)11(27,28)13(31,32)14(33,34)12(29,30)10(25,26)8(21,22)6(17,18)4-2/h1-2H
InChIKeyXPDCGZNEQGNIDF-UHFFFAOYSA-N
XLogP6.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.13
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotetradeca-1,13-diyne?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotetradeca-1,13-diyne (CID 12769962) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotetradeca-1,13-diyne.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotetradeca-1,13-diyne?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotetradeca-1,13-diyne is C#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C#C.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotetradeca-1,13-diyne?
The InChIKey is XPDCGZNEQGNIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H2F20/c1-3-5(15,16)7(19,20)9(23,24)11(27,28)13(31,32)14(33,34)12(29,30)10(25,26)8(21,22)6(17,18)4-2/h1-2H.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotetradeca-1,13-diyne?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotetradeca-1,13-diyne has a molecular weight of 550.13 g/mol, XLogP of 6.61, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotetradeca-1,13-diyne is sourced from PubChem (CID 12769962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).