tridecyl 2-fluorobenzoate

C20H31FO2 — CID 579690

IUPACtridecyl 2-fluorobenzoate
SMILESCCCCCCCCCCCCCOC(=O)c1ccccc1F
InChIInChI=1S/C20H31FO2/c1-2-3-4-5-6-7-8-9-10-11-14-17-23-20(22)18-15-12-13-16-19(18)21/h12-13,15-16H,2-11,14,17H2,1H3
InChIKeyRFOGIGPISNRLSL-UHFFFAOYSA-N
MW322.46 g/mol
LogP6.29
Rot. Bonds13

About tridecyl 2-fluorobenzoate

tridecyl 2-fluorobenzoate (PubChem CID 579690) has the molecular formula C20H31FO2 and a molecular weight of 322.46 g/mol. Its IUPAC name is tridecyl 2-fluorobenzoate.

Molecular Properties

Compound Nametridecyl 2-fluorobenzoate
PubChem CID579690
Molecular FormulaC20H31FO2
Molecular Weight322.46 g/mol
Exact Mass322.23
IUPAC Nametridecyl 2-fluorobenzoate
SMILESCCCCCCCCCCCCCOC(=O)c1ccccc1F
InChIInChI=1S/C20H31FO2/c1-2-3-4-5-6-7-8-9-10-11-14-17-23-20(22)18-15-12-13-16-19(18)21/h12-13,15-16H,2-11,14,17H2,1H3
InChIKeyRFOGIGPISNRLSL-UHFFFAOYSA-N
XLogP6.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.46
LogP ≤ 56.29
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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Related Compounds

diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
CID 172705473
CID 172705473
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264
2-O-(3-aminopropyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 174794063

Frequently Asked Questions

What is the IUPAC name of tridecyl 2-fluorobenzoate?
The IUPAC name of tridecyl 2-fluorobenzoate (CID 579690) is tridecyl 2-fluorobenzoate.
What is the SMILES notation for tridecyl 2-fluorobenzoate?
The canonical SMILES for tridecyl 2-fluorobenzoate is CCCCCCCCCCCCCOC(=O)c1ccccc1F.
What is the InChIKey of tridecyl 2-fluorobenzoate?
The InChIKey is RFOGIGPISNRLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FO2/c1-2-3-4-5-6-7-8-9-10-11-14-17-23-20(22)18-15-12-13-16-19(18)21/h12-13,15-16H,2-11,14,17H2,1H3.
What are the key properties of tridecyl 2-fluorobenzoate?
tridecyl 2-fluorobenzoate has a molecular weight of 322.46 g/mol, XLogP of 6.29, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 2-fluorobenzoate is sourced from PubChem (CID 579690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).