2,2,3,3,4,4,4-heptafluorobutyl phenanthrene-9-carboxylate

C19H11F7O2 — CID 91733811

IUPAC2,2,3,3,4,4,4-heptafluorobutyl phenanthrene-9-carboxylate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)F)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C19H11F7O2/c20-17(21,18(22,23)19(24,25)26)10-28-16(27)15-9-11-5-1-2-6-12(11)13-7-3-4-8-14(13)15/h1-9H,10H2
InChIKeyXTUXRANWFOHQHO-UHFFFAOYSA-N
MW404.28 g/mol
LogP5.98
Rot. Bonds4

About 2,2,3,3,4,4,4-heptafluorobutyl phenanthrene-9-carboxylate

2,2,3,3,4,4,4-heptafluorobutyl phenanthrene-9-carboxylate (PubChem CID 91733811) has the molecular formula C19H11F7O2 and a molecular weight of 404.28 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl phenanthrene-9-carboxylate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl phenanthrene-9-carboxylate
PubChem CID91733811
Molecular FormulaC19H11F7O2
Molecular Weight404.28 g/mol
Exact Mass404.06
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl phenanthrene-9-carboxylate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)F)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C19H11F7O2/c20-17(21,18(22,23)19(24,25)26)10-28-16(27)15-9-11-5-1-2-6-12(11)13-7-3-4-8-14(13)15/h1-9H,10H2
InChIKeyXTUXRANWFOHQHO-UHFFFAOYSA-N
XLogP5.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.28
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl phenanthrene-9-carboxylate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl phenanthrene-9-carboxylate (CID 91733811) is 2,2,3,3,4,4,4-heptafluorobutyl phenanthrene-9-carboxylate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl phenanthrene-9-carboxylate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl phenanthrene-9-carboxylate is O=C(OCC(F)(F)C(F)(F)C(F)(F)F)c1cc2ccccc2c2ccccc12.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl phenanthrene-9-carboxylate?
The InChIKey is XTUXRANWFOHQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F7O2/c20-17(21,18(22,23)19(24,25)26)10-28-16(27)15-9-11-5-1-2-6-12(11)13-7-3-4-8-14(13)15/h1-9H,10H2.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl phenanthrene-9-carboxylate?
2,2,3,3,4,4,4-heptafluorobutyl phenanthrene-9-carboxylate has a molecular weight of 404.28 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutyl phenanthrene-9-carboxylate is sourced from PubChem (CID 91733811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).