LJWWCZBKKSWSMU-UHFFFAOYSA-N

C₁₃H₆F₅NO₃ — CID 118470642

About LJWWCZBKKSWSMU-UHFFFAOYSA-N

LJWWCZBKKSWSMU-UHFFFAOYSA-N (PubChem CID 118470642) has the molecular formula C₁₃H₆F₅NO₃ and a molecular weight of 319.19 g/mol. Its IUPAC name is 1-fluoro-3-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-nitrobenzene.

Molecular Properties

• Compound Name: LJWWCZBKKSWSMU-UHFFFAOYSA-N
• PubChem CID: 118470642
• Molecular Formula: C₁₃H₆F₅NO₃
• Molecular Weight: 319.19 g/mol
• Exact Mass: 319.03
• IUPAC Name: 1-fluoro-3-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-nitrobenzene
• SMILES: O=[N+]([O-])c1c(F)cccc1Oc1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C13H6F5NO3/c14-8-4-7(13(16,17)18)5-9(6-8)22-11-3-1-2-10(15)12(11)19(20)21/h1-6H
• InChIKey: LJWWCZBKKSWSMU-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 52.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	319.19
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of LJWWCZBKKSWSMU-UHFFFAOYSA-N (CID 118470642) is 1-fluoro-3-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-nitrobenzene.

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

The canonical SMILES for LJWWCZBKKSWSMU-UHFFFAOYSA-N is O=[N+]([O-])c1c(F)cccc1Oc1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of LJWWCZBKKSWSMU-UHFFFAOYSA-N?

The InChIKey is LJWWCZBKKSWSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F5NO3/c14-8-4-7(13(16,17)18)5-9(6-8)22-11-3-1-2-10(15)12(11)19(20)21/h1-6H.

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

LJWWCZBKKSWSMU-UHFFFAOYSA-N has a molecular weight of 319.19 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for LJWWCZBKKSWSMU-UHFFFAOYSA-N is sourced from PubChem (CID 118470642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118470642 — identifiers, structure, computed properties (public domain)

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