LNISCQUSXHWBGJ-UHFFFAOYSA-N

C₁₅H₁₉F₃N₂O₃ — CID 118695187

About LNISCQUSXHWBGJ-UHFFFAOYSA-N

LNISCQUSXHWBGJ-UHFFFAOYSA-N (PubChem CID 118695187) has the molecular formula C₁₅H₁₉F₃N₂O₃ and a molecular weight of 332.32 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethoxy)benzoic acid.

Molecular Properties

• Compound Name: LNISCQUSXHWBGJ-UHFFFAOYSA-N
• PubChem CID: 118695187
• Molecular Formula: C₁₅H₁₉F₃N₂O₃
• Molecular Weight: 332.32 g/mol
• Exact Mass: 332.13
• IUPAC Name: 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethoxy)benzoic acid
• SMILES: CN(C)CC1CCCN1c1ccc(OC(F)(F)F)cc1C(=O)O
• InChI: InChI=1S/C15H19F3N2O3/c1-19(2)9-10-4-3-7-20(10)13-6-5-11(23-15(16,17)18)8-12(13)14(21)22/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,21,22)
• InChIKey: LNISCQUSXHWBGJ-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	332.32
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of LNISCQUSXHWBGJ-UHFFFAOYSA-N (CID 118695187) is 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethoxy)benzoic acid.

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

The canonical SMILES for LNISCQUSXHWBGJ-UHFFFAOYSA-N is CN(C)CC1CCCN1c1ccc(OC(F)(F)F)cc1C(=O)O.

What is the InChIKey of LNISCQUSXHWBGJ-UHFFFAOYSA-N?

The InChIKey is LNISCQUSXHWBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c1-19(2)9-10-4-3-7-20(10)13-6-5-11(23-15(16,17)18)8-12(13)14(21)22/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,21,22).

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

LNISCQUSXHWBGJ-UHFFFAOYSA-N has a molecular weight of 332.32 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for LNISCQUSXHWBGJ-UHFFFAOYSA-N is sourced from PubChem (CID 118695187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118695187 — identifiers, structure, computed properties (public domain)

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