2,2,2-trifluoro-N-(3-methylbut-2-enyl)-N-(2-oxoethyl)acetamide

C9H12F3NO2 — CID 86081345

IUPAC2,2,2-trifluoro-N-(3-methylbut-2-enyl)-N-(2-oxoethyl)acetamide
SMILESCC(C)=CCN(CC=O)C(=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO2/c1-7(2)3-4-13(5-6-14)8(15)9(10,11)12/h3,6H,4-5H2,1-2H3
InChIKeyROKRFAZQDQEQTI-UHFFFAOYSA-N
MW223.19 g/mol
LogP1.54
Rot. Bonds4

About 2,2,2-trifluoro-N-(3-methylbut-2-enyl)-N-(2-oxoethyl)acetamide

2,2,2-trifluoro-N-(3-methylbut-2-enyl)-N-(2-oxoethyl)acetamide (PubChem CID 86081345) has the molecular formula C9H12F3NO2 and a molecular weight of 223.19 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(3-methylbut-2-enyl)-N-(2-oxoethyl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(3-methylbut-2-enyl)-N-(2-oxoethyl)acetamide
PubChem CID86081345
Molecular FormulaC9H12F3NO2
Molecular Weight223.19 g/mol
Exact Mass223.08
IUPAC Name2,2,2-trifluoro-N-(3-methylbut-2-enyl)-N-(2-oxoethyl)acetamide
SMILESCC(C)=CCN(CC=O)C(=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO2/c1-7(2)3-4-13(5-6-14)8(15)9(10,11)12/h3,6H,4-5H2,1-2H3
InChIKeyROKRFAZQDQEQTI-UHFFFAOYSA-N
XLogP1.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(3-methylbut-2-enyl)-N-(2-oxoethyl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(3-methylbut-2-enyl)-N-(2-oxoethyl)acetamide (CID 86081345) is 2,2,2-trifluoro-N-(3-methylbut-2-enyl)-N-(2-oxoethyl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(3-methylbut-2-enyl)-N-(2-oxoethyl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(3-methylbut-2-enyl)-N-(2-oxoethyl)acetamide is CC(C)=CCN(CC=O)C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-(3-methylbut-2-enyl)-N-(2-oxoethyl)acetamide?
The InChIKey is ROKRFAZQDQEQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO2/c1-7(2)3-4-13(5-6-14)8(15)9(10,11)12/h3,6H,4-5H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-N-(3-methylbut-2-enyl)-N-(2-oxoethyl)acetamide?
2,2,2-trifluoro-N-(3-methylbut-2-enyl)-N-(2-oxoethyl)acetamide has a molecular weight of 223.19 g/mol, XLogP of 1.54, 4 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-(3-methylbut-2-enyl)-N-(2-oxoethyl)acetamide is sourced from PubChem (CID 86081345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).