N,N-diethyl-3-oxo-2-(trifluoromethyl)butanamide

C9H14F3NO2 — CID 87943622

IUPACN,N-diethyl-3-oxo-2-(trifluoromethyl)butanamide
SMILESCCN(CC)C(=O)C(C(C)=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-4-13(5-2)8(15)7(6(3)14)9(10,11)12/h7H,4-5H2,1-3H3
InChIKeyOCEKXVANOVKICP-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.62
Rot. Bonds4

About N,N-diethyl-3-oxo-2-(trifluoromethyl)butanamide

N,N-diethyl-3-oxo-2-(trifluoromethyl)butanamide (PubChem CID 87943622) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is N,N-diethyl-3-oxo-2-(trifluoromethyl)butanamide.

Molecular Properties

Compound NameN,N-diethyl-3-oxo-2-(trifluoromethyl)butanamide
PubChem CID87943622
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC NameN,N-diethyl-3-oxo-2-(trifluoromethyl)butanamide
SMILESCCN(CC)C(=O)C(C(C)=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-4-13(5-2)8(15)7(6(3)14)9(10,11)12/h7H,4-5H2,1-3H3
InChIKeyOCEKXVANOVKICP-UHFFFAOYSA-N
XLogP1.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-oxo-2-(trifluoromethyl)butanamide?
The IUPAC name of N,N-diethyl-3-oxo-2-(trifluoromethyl)butanamide (CID 87943622) is N,N-diethyl-3-oxo-2-(trifluoromethyl)butanamide.
What is the SMILES notation for N,N-diethyl-3-oxo-2-(trifluoromethyl)butanamide?
The canonical SMILES for N,N-diethyl-3-oxo-2-(trifluoromethyl)butanamide is CCN(CC)C(=O)C(C(C)=O)C(F)(F)F.
What is the InChIKey of N,N-diethyl-3-oxo-2-(trifluoromethyl)butanamide?
The InChIKey is OCEKXVANOVKICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-4-13(5-2)8(15)7(6(3)14)9(10,11)12/h7H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-3-oxo-2-(trifluoromethyl)butanamide?
N,N-diethyl-3-oxo-2-(trifluoromethyl)butanamide has a molecular weight of 225.21 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-oxo-2-(trifluoromethyl)butanamide is sourced from PubChem (CID 87943622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).