2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluoro-2-(2,3,4,5,6-pentafluorophenyl)octanoic acid

C14HF19O2 — CID 172715045

IUPAC2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluoro-2-(2,3,4,5,6-pentafluorophenyl)octanoic acid
SMILESO=C(O)C(F)(c1c(F)c(F)c(F)c(F)c1F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14HF19O2/c15-2-1(3(16)5(18)6(19)4(2)17)8(20,7(34)35)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)33/h(H,34,35)
InChIKeyFTCODRVSEFVYJV-UHFFFAOYSA-N
MW562.12 g/mol
LogP6.37
Rot. Bonds7

About 2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluoro-2-(2,3,4,5,6-pentafluorophenyl)octanoic acid

2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluoro-2-(2,3,4,5,6-pentafluorophenyl)octanoic acid (PubChem CID 172715045) has the molecular formula C14HF19O2 and a molecular weight of 562.12 g/mol. Its IUPAC name is 2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluoro-2-(2,3,4,5,6-pentafluorophenyl)octanoic acid.

Molecular Properties

Compound Name2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluoro-2-(2,3,4,5,6-pentafluorophenyl)octanoic acid
PubChem CID172715045
Molecular FormulaC14HF19O2
Molecular Weight562.12 g/mol
Exact Mass561.97
IUPAC Name2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluoro-2-(2,3,4,5,6-pentafluorophenyl)octanoic acid
SMILESO=C(O)C(F)(c1c(F)c(F)c(F)c(F)c1F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14HF19O2/c15-2-1(3(16)5(18)6(19)4(2)17)8(20,7(34)35)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)33/h(H,34,35)
InChIKeyFTCODRVSEFVYJV-UHFFFAOYSA-N
XLogP6.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.12
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluoro-2-(2,3,4,5,6-pentafluorophenyl)octanoic acid?
The IUPAC name of 2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluoro-2-(2,3,4,5,6-pentafluorophenyl)octanoic acid (CID 172715045) is 2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluoro-2-(2,3,4,5,6-pentafluorophenyl)octanoic acid.
What is the SMILES notation for 2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluoro-2-(2,3,4,5,6-pentafluorophenyl)octanoic acid?
The canonical SMILES for 2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluoro-2-(2,3,4,5,6-pentafluorophenyl)octanoic acid is O=C(O)C(F)(c1c(F)c(F)c(F)c(F)c1F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluoro-2-(2,3,4,5,6-pentafluorophenyl)octanoic acid?
The InChIKey is FTCODRVSEFVYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14HF19O2/c15-2-1(3(16)5(18)6(19)4(2)17)8(20,7(34)35)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)33/h(H,34,35).
What are the key properties of 2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluoro-2-(2,3,4,5,6-pentafluorophenyl)octanoic acid?
2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluoro-2-(2,3,4,5,6-pentafluorophenyl)octanoic acid has a molecular weight of 562.12 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluoro-2-(2,3,4,5,6-pentafluorophenyl)octanoic acid is sourced from PubChem (CID 172715045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).