XAOHUVAIXXDGTB-UHFFFAOYSA-N

C₁₆H₁₂F₃NO₂ — CID 58276216

About XAOHUVAIXXDGTB-UHFFFAOYSA-N

XAOHUVAIXXDGTB-UHFFFAOYSA-N (PubChem CID 58276216) has the molecular formula C₁₆H₁₂F₃NO₂ and a molecular weight of 307.27 g/mol. Its IUPAC name is 3-[4-formyl-3-(trifluoromethyl)phenyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: XAOHUVAIXXDGTB-UHFFFAOYSA-N
• PubChem CID: 58276216
• Molecular Formula: C₁₆H₁₂F₃NO₂
• Molecular Weight: 307.27 g/mol
• Exact Mass: 307.08
• IUPAC Name: 3-[4-formyl-3-(trifluoromethyl)phenyl]-2-methylbenzamide
• SMILES: Cc1c(C(N)=O)cccc1-c1ccc(C=O)c(C(F)(F)F)c1
• InChI: InChI=1S/C16H12F3NO2/c1-9-12(3-2-4-13(9)15(20)22)10-5-6-11(8-21)14(7-10)16(17,18)19/h2-8H,1H3,(H2,20,22)
• InChIKey: XAOHUVAIXXDGTB-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 60.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	307.27
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of XAOHUVAIXXDGTB-UHFFFAOYSA-N (CID 58276216) is 3-[4-formyl-3-(trifluoromethyl)phenyl]-2-methylbenzamide.

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

The canonical SMILES for XAOHUVAIXXDGTB-UHFFFAOYSA-N is Cc1c(C(N)=O)cccc1-c1ccc(C=O)c(C(F)(F)F)c1.

What is the InChIKey of XAOHUVAIXXDGTB-UHFFFAOYSA-N?

The InChIKey is XAOHUVAIXXDGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO2/c1-9-12(3-2-4-13(9)15(20)22)10-5-6-11(8-21)14(7-10)16(17,18)19/h2-8H,1H3,(H2,20,22).

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

XAOHUVAIXXDGTB-UHFFFAOYSA-N has a molecular weight of 307.27 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for XAOHUVAIXXDGTB-UHFFFAOYSA-N is sourced from PubChem (CID 58276216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58276216 — identifiers, structure, computed properties (public domain)

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