VCQGJGJQASTEJM-AAEUAGOBSA-N

C₁₄H₁₄F₃NO₂ — CID 15953651

About VCQGJGJQASTEJM-AAEUAGOBSA-N

VCQGJGJQASTEJM-AAEUAGOBSA-N (PubChem CID 15953651) has the molecular formula C₁₄H₁₄F₃NO₂ and a molecular weight of 285.27 g/mol. Its IUPAC name is (3S,5R)-5-phenyl-3-prop-2-enyl-3-(trifluoromethyl)morpholin-2-one.

Molecular Properties

• Compound Name: VCQGJGJQASTEJM-AAEUAGOBSA-N
• PubChem CID: 15953651
• Molecular Formula: C₁₄H₁₄F₃NO₂
• Molecular Weight: 285.27 g/mol
• Exact Mass: 285.10
• IUPAC Name: (3S,5R)-5-phenyl-3-prop-2-enyl-3-(trifluoromethyl)morpholin-2-one
• SMILES: C=CC[C@]1(C(F)(F)F)N[C@H](c2ccccc2)COC1=O
• InChI: InChI=1S/C14H14F3NO2/c1-2-8-13(14(15,16)17)12(19)20-9-11(18-13)10-6-4-3-5-7-10/h2-7,11,18H,1,8-9H2/t11-,13-/m0/s1
• InChIKey: VCQGJGJQASTEJM-AAEUAGOBSA-N
• XLogP: 2.75
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	285.27
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of VCQGJGJQASTEJM-AAEUAGOBSA-N?

The IUPAC name of VCQGJGJQASTEJM-AAEUAGOBSA-N (CID 15953651) is (3S,5R)-5-phenyl-3-prop-2-enyl-3-(trifluoromethyl)morpholin-2-one.

What is the SMILES notation for VCQGJGJQASTEJM-AAEUAGOBSA-N?

The canonical SMILES for VCQGJGJQASTEJM-AAEUAGOBSA-N is C=CC[C@]1(C(F)(F)F)N[C@H](c2ccccc2)COC1=O.

What is the InChIKey of VCQGJGJQASTEJM-AAEUAGOBSA-N?

The InChIKey is VCQGJGJQASTEJM-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H14F3NO2/c1-2-8-13(14(15,16)17)12(19)20-9-11(18-13)10-6-4-3-5-7-10/h2-7,11,18H,1,8-9H2/t11-,13-/m0/s1.

What are the key properties of VCQGJGJQASTEJM-AAEUAGOBSA-N?

VCQGJGJQASTEJM-AAEUAGOBSA-N has a molecular weight of 285.27 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for VCQGJGJQASTEJM-AAEUAGOBSA-N is sourced from PubChem (CID 15953651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15953651 — identifiers, structure, computed properties (public domain)

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