GPLPQLIBQWMIPQ-UHFFFAOYSA-N

C₂₁H₃₀F₄O₂ — CID 91731222

About GPLPQLIBQWMIPQ-UHFFFAOYSA-N

GPLPQLIBQWMIPQ-UHFFFAOYSA-N (PubChem CID 91731222) has the molecular formula C₂₁H₃₀F₄O₂ and a molecular weight of 390.46 g/mol. Its IUPAC name is tridecyl 2-fluoro-3-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: GPLPQLIBQWMIPQ-UHFFFAOYSA-N
• PubChem CID: 91731222
• Molecular Formula: C₂₁H₃₀F₄O₂
• Molecular Weight: 390.46 g/mol
• Exact Mass: 390.22
• IUPAC Name: tridecyl 2-fluoro-3-(trifluoromethyl)benzoate
• SMILES: CCCCCCCCCCCCCOC(=O)c1cccc(C(F)(F)F)c1F
• InChI: InChI=1S/C21H30F4O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-27-20(26)17-14-13-15-18(19(17)22)21(23,24)25/h13-15H,2-12,16H2,1H3
• InChIKey: GPLPQLIBQWMIPQ-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.46
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of GPLPQLIBQWMIPQ-UHFFFAOYSA-N?

The IUPAC name of GPLPQLIBQWMIPQ-UHFFFAOYSA-N (CID 91731222) is tridecyl 2-fluoro-3-(trifluoromethyl)benzoate.

What is the SMILES notation for GPLPQLIBQWMIPQ-UHFFFAOYSA-N?

The canonical SMILES for GPLPQLIBQWMIPQ-UHFFFAOYSA-N is CCCCCCCCCCCCCOC(=O)c1cccc(C(F)(F)F)c1F.

What is the InChIKey of GPLPQLIBQWMIPQ-UHFFFAOYSA-N?

The InChIKey is GPLPQLIBQWMIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F4O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-27-20(26)17-14-13-15-18(19(17)22)21(23,24)25/h13-15H,2-12,16H2,1H3.

What are the key properties of GPLPQLIBQWMIPQ-UHFFFAOYSA-N?

GPLPQLIBQWMIPQ-UHFFFAOYSA-N has a molecular weight of 390.46 g/mol, XLogP of 7.31, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for GPLPQLIBQWMIPQ-UHFFFAOYSA-N is sourced from PubChem (CID 91731222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91731222 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.