2,2,3,3,4,4,5,5-octafluoropentyl naphthalene-1-carboxylate

C16H10F8O2 — CID 91722389

IUPAC2,2,3,3,4,4,5,5-octafluoropentyl naphthalene-1-carboxylate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1cccc2ccccc12
InChIInChI=1S/C16H10F8O2/c17-13(18)15(21,22)16(23,24)14(19,20)8-26-12(25)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,13H,8H2
InChIKeyLFTALLNVWKRZAG-UHFFFAOYSA-N
MW386.24 g/mol
LogP5.17
Rot. Bonds6

About 2,2,3,3,4,4,5,5-octafluoropentyl naphthalene-1-carboxylate

2,2,3,3,4,4,5,5-octafluoropentyl naphthalene-1-carboxylate (PubChem CID 91722389) has the molecular formula C16H10F8O2 and a molecular weight of 386.24 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoropentyl naphthalene-1-carboxylate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoropentyl naphthalene-1-carboxylate
PubChem CID91722389
Molecular FormulaC16H10F8O2
Molecular Weight386.24 g/mol
Exact Mass386.06
IUPAC Name2,2,3,3,4,4,5,5-octafluoropentyl naphthalene-1-carboxylate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1cccc2ccccc12
InChIInChI=1S/C16H10F8O2/c17-13(18)15(21,22)16(23,24)14(19,20)8-26-12(25)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,13H,8H2
InChIKeyLFTALLNVWKRZAG-UHFFFAOYSA-N
XLogP5.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.24
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl naphthalene-1-carboxylate?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl naphthalene-1-carboxylate (CID 91722389) is 2,2,3,3,4,4,5,5-octafluoropentyl naphthalene-1-carboxylate.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoropentyl naphthalene-1-carboxylate?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoropentyl naphthalene-1-carboxylate is O=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1cccc2ccccc12.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoropentyl naphthalene-1-carboxylate?
The InChIKey is LFTALLNVWKRZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F8O2/c17-13(18)15(21,22)16(23,24)14(19,20)8-26-12(25)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,13H,8H2.
What are the key properties of 2,2,3,3,4,4,5,5-octafluoropentyl naphthalene-1-carboxylate?
2,2,3,3,4,4,5,5-octafluoropentyl naphthalene-1-carboxylate has a molecular weight of 386.24 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octafluoropentyl naphthalene-1-carboxylate is sourced from PubChem (CID 91722389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).