naphthalen-2-ylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

C19H9F15O2 — CID 91717646

IUPACnaphthalen-2-ylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
SMILESO=C(OCc1ccc2ccccc2c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H9F15O2/c20-13(21,12(35)36-8-9-5-6-10-3-1-2-4-11(10)7-9)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h1-7H,8H2
InChIKeyKEGLMDXZOJBLEH-UHFFFAOYSA-N
MW554.25 g/mol
LogP7.26
Rot. Bonds8

About naphthalen-2-ylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

naphthalen-2-ylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate (PubChem CID 91717646) has the molecular formula C19H9F15O2 and a molecular weight of 554.25 g/mol. Its IUPAC name is naphthalen-2-ylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate.

Molecular Properties

Compound Namenaphthalen-2-ylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
PubChem CID91717646
Molecular FormulaC19H9F15O2
Molecular Weight554.25 g/mol
Exact Mass554.04
IUPAC Namenaphthalen-2-ylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
SMILESO=C(OCc1ccc2ccccc2c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H9F15O2/c20-13(21,12(35)36-8-9-5-6-10-3-1-2-4-11(10)7-9)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h1-7H,8H2
InChIKeyKEGLMDXZOJBLEH-UHFFFAOYSA-N
XLogP7.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.25
LogP ≤ 57.26
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 naphthalen-2-ylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The IUPAC name of naphthalen-2-ylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate (CID 91717646) is naphthalen-2-ylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate.
What is the SMILES notation for naphthalen-2-ylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The canonical SMILES for naphthalen-2-ylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate is O=C(OCc1ccc2ccccc2c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of naphthalen-2-ylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The InChIKey is KEGLMDXZOJBLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F15O2/c20-13(21,12(35)36-8-9-5-6-10-3-1-2-4-11(10)7-9)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h1-7H,8H2.
What are the key properties of naphthalen-2-ylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
naphthalen-2-ylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate has a molecular weight of 554.25 g/mol, XLogP of 7.26, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-ylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate is sourced from PubChem (CID 91717646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).