2,2,2-trifluoro-N-(3-oxo(1,2,3-13C3)propyl)acetamide

C5H6F3NO2 — CID 123709978

IUPAC2,2,2-trifluoro-N-(3-oxo(1,2,3-13C3)propyl)acetamide
SMILESO=[13CH][13CH2][13CH2]NC(=O)C(F)(F)F
InChIInChI=1S/C5H6F3NO2/c6-5(7,8)4(11)9-2-1-3-10/h3H,1-2H2,(H,9,11)/i1+1,2+1,3+1
InChIKeyJYJSRDNNBCMLGS-VMIGTVKRSA-N
MW172.08 g/mol
LogP0.25
Rot. Bonds3

About 2,2,2-trifluoro-N-(3-oxo(1,2,3-13C3)propyl)acetamide

2,2,2-trifluoro-N-(3-oxo(1,2,3-13C3)propyl)acetamide (PubChem CID 123709978) has the molecular formula C5H6F3NO2 and a molecular weight of 172.08 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(3-oxo(1,2,3-13C3)propyl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(3-oxo(1,2,3-13C3)propyl)acetamide
PubChem CID123709978
Molecular FormulaC5H6F3NO2
Molecular Weight172.08 g/mol
Exact Mass172.05
IUPAC Name2,2,2-trifluoro-N-(3-oxo(1,2,3-13C3)propyl)acetamide
SMILESO=[13CH][13CH2][13CH2]NC(=O)C(F)(F)F
InChIInChI=1S/C5H6F3NO2/c6-5(7,8)4(11)9-2-1-3-10/h3H,1-2H2,(H,9,11)/i1+1,2+1,3+1
InChIKeyJYJSRDNNBCMLGS-VMIGTVKRSA-N
XLogP0.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.08
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(3-oxo(1,2,3-13C3)propyl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(3-oxo(1,2,3-13C3)propyl)acetamide (CID 123709978) is 2,2,2-trifluoro-N-(3-oxo(1,2,3-13C3)propyl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(3-oxo(1,2,3-13C3)propyl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(3-oxo(1,2,3-13C3)propyl)acetamide is O=[13CH][13CH2][13CH2]NC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-(3-oxo(1,2,3-13C3)propyl)acetamide?
The InChIKey is JYJSRDNNBCMLGS-VMIGTVKRSA-N. The full InChI is InChI=1S/C5H6F3NO2/c6-5(7,8)4(11)9-2-1-3-10/h3H,1-2H2,(H,9,11)/i1+1,2+1,3+1.
What are the key properties of 2,2,2-trifluoro-N-(3-oxo(1,2,3-13C3)propyl)acetamide?
2,2,2-trifluoro-N-(3-oxo(1,2,3-13C3)propyl)acetamide has a molecular weight of 172.08 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(3-oxo(1,2,3-13C3)propyl)acetamide is sourced from PubChem (CID 123709978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).