5-fluorohexyl naphthalene-2-carboxylate

C17H19FO2 — CID 154715027

IUPAC5-fluorohexyl naphthalene-2-carboxylate
SMILESCC(F)CCCCOC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C17H19FO2/c1-13(18)6-4-5-11-20-17(19)16-10-9-14-7-2-3-8-15(14)12-16/h2-3,7-10,12-13H,4-6,11H2,1H3
InChIKeyCMTQRODAAMBESL-UHFFFAOYSA-N
MW274.34 g/mol
LogP4.52
Rot. Bonds6

About 5-fluorohexyl naphthalene-2-carboxylate

5-fluorohexyl naphthalene-2-carboxylate (PubChem CID 154715027) has the molecular formula C17H19FO2 and a molecular weight of 274.34 g/mol. Its IUPAC name is 5-fluorohexyl naphthalene-2-carboxylate.

Molecular Properties

Compound Name5-fluorohexyl naphthalene-2-carboxylate
PubChem CID154715027
Molecular FormulaC17H19FO2
Molecular Weight274.34 g/mol
Exact Mass274.14
IUPAC Name5-fluorohexyl naphthalene-2-carboxylate
SMILESCC(F)CCCCOC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C17H19FO2/c1-13(18)6-4-5-11-20-17(19)16-10-9-14-7-2-3-8-15(14)12-16/h2-3,7-10,12-13H,4-6,11H2,1H3
InChIKeyCMTQRODAAMBESL-UHFFFAOYSA-N
XLogP4.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluorohexyl naphthalene-2-carboxylate?
The IUPAC name of 5-fluorohexyl naphthalene-2-carboxylate (CID 154715027) is 5-fluorohexyl naphthalene-2-carboxylate.
What is the SMILES notation for 5-fluorohexyl naphthalene-2-carboxylate?
The canonical SMILES for 5-fluorohexyl naphthalene-2-carboxylate is CC(F)CCCCOC(=O)c1ccc2ccccc2c1.
What is the InChIKey of 5-fluorohexyl naphthalene-2-carboxylate?
The InChIKey is CMTQRODAAMBESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FO2/c1-13(18)6-4-5-11-20-17(19)16-10-9-14-7-2-3-8-15(14)12-16/h2-3,7-10,12-13H,4-6,11H2,1H3.
What are the key properties of 5-fluorohexyl naphthalene-2-carboxylate?
5-fluorohexyl naphthalene-2-carboxylate has a molecular weight of 274.34 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluorohexyl naphthalene-2-carboxylate is sourced from PubChem (CID 154715027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).