2,2,2-trifluoro-N-(2-phenacyl-3H-isoindol-1-ylidene)acetamide

C18H13F3N2O2 — CID 13356849

IUPAC2,2,2-trifluoro-N-(2-phenacyl-3H-isoindol-1-ylidene)acetamide
SMILESO=C(CN1Cc2ccccc2/C1=N/C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C18H13F3N2O2/c19-18(20,21)17(25)22-16-14-9-5-4-8-13(14)10-23(16)11-15(24)12-6-2-1-3-7-12/h1-9H,10-11H2/b22-16-
InChIKeyQAXAISOGXCHIAR-JWGURIENSA-N
MW346.31 g/mol
LogP3.22
Rot. Bonds3

About 2,2,2-trifluoro-N-(2-phenacyl-3H-isoindol-1-ylidene)acetamide

2,2,2-trifluoro-N-(2-phenacyl-3H-isoindol-1-ylidene)acetamide (PubChem CID 13356849) has the molecular formula C18H13F3N2O2 and a molecular weight of 346.31 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(2-phenacyl-3H-isoindol-1-ylidene)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(2-phenacyl-3H-isoindol-1-ylidene)acetamide
PubChem CID13356849
Molecular FormulaC18H13F3N2O2
Molecular Weight346.31 g/mol
Exact Mass346.09
IUPAC Name2,2,2-trifluoro-N-(2-phenacyl-3H-isoindol-1-ylidene)acetamide
SMILESO=C(CN1Cc2ccccc2/C1=N/C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C18H13F3N2O2/c19-18(20,21)17(25)22-16-14-9-5-4-8-13(14)10-23(16)11-15(24)12-6-2-1-3-7-12/h1-9H,10-11H2/b22-16-
InChIKeyQAXAISOGXCHIAR-JWGURIENSA-N
XLogP3.22
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(2-phenacyl-3H-isoindol-1-ylidene)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(2-phenacyl-3H-isoindol-1-ylidene)acetamide (CID 13356849) is 2,2,2-trifluoro-N-(2-phenacyl-3H-isoindol-1-ylidene)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(2-phenacyl-3H-isoindol-1-ylidene)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(2-phenacyl-3H-isoindol-1-ylidene)acetamide is O=C(CN1Cc2ccccc2/C1=N/C(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 2,2,2-trifluoro-N-(2-phenacyl-3H-isoindol-1-ylidene)acetamide?
The InChIKey is QAXAISOGXCHIAR-JWGURIENSA-N. The full InChI is InChI=1S/C18H13F3N2O2/c19-18(20,21)17(25)22-16-14-9-5-4-8-13(14)10-23(16)11-15(24)12-6-2-1-3-7-12/h1-9H,10-11H2/b22-16-.
What are the key properties of 2,2,2-trifluoro-N-(2-phenacyl-3H-isoindol-1-ylidene)acetamide?
2,2,2-trifluoro-N-(2-phenacyl-3H-isoindol-1-ylidene)acetamide has a molecular weight of 346.31 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(2-phenacyl-3H-isoindol-1-ylidene)acetamide is sourced from PubChem (CID 13356849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).