N-(1,1,1-trifluoro-4-oxobutan-2-yl)acetamide

C6H8F3NO2 — CID 45119407

IUPACN-(1,1,1-trifluoro-4-oxobutan-2-yl)acetamide
SMILESCC(=O)NC(CC=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO2/c1-4(12)10-5(2-3-11)6(7,8)9/h3,5H,2H2,1H3,(H,10,12)
InChIKeyODTOHBATKOLURE-UHFFFAOYSA-N
MW183.13 g/mol
LogP0.64
Rot. Bonds3

About N-(1,1,1-trifluoro-4-oxobutan-2-yl)acetamide

N-(1,1,1-trifluoro-4-oxobutan-2-yl)acetamide (PubChem CID 45119407) has the molecular formula C6H8F3NO2 and a molecular weight of 183.13 g/mol. Its IUPAC name is N-(1,1,1-trifluoro-4-oxobutan-2-yl)acetamide.

Molecular Properties

Compound NameN-(1,1,1-trifluoro-4-oxobutan-2-yl)acetamide
PubChem CID45119407
Molecular FormulaC6H8F3NO2
Molecular Weight183.13 g/mol
Exact Mass183.05
IUPAC NameN-(1,1,1-trifluoro-4-oxobutan-2-yl)acetamide
SMILESCC(=O)NC(CC=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO2/c1-4(12)10-5(2-3-11)6(7,8)9/h3,5H,2H2,1H3,(H,10,12)
InChIKeyODTOHBATKOLURE-UHFFFAOYSA-N
XLogP0.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.13
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Acetamidobutanal
CID 21393674
2,2,2-trifluoro-N-[(2S)-1-oxopropan-2-yl]acetamide
CID 49837408
2,2,2-trifluoro-N-(1-oxopropan-2-yl)acetamide
CID 75300381
Acetamide, 2,2,2-trifluoro-N-(4-oxobutyl)-
CID 11126922
N-acetyl-aminobutanal
CID 21340825
N-(3-oxopropyl)trifluoroacetamide
CID 14183813
4,4,4-trifluoro-N-propan-2-ylbutanamide
CID 65710347
2,2,3,3,4,4,4-heptafluoro-N-(3-oxopropyl)butanamide
CID 88066311
2,2,2-trifluoro-N-(1-oxobutan-2-yl)acetamide
CID 88069884
3,3-difluoro-N-propan-2-ylbutanamide
CID 88915797
N-[(2S)-1-amino-3-oxopropan-2-yl]-4,4,4-trifluorobutanamide
CID 130277367
4,4-difluoro-N-propan-2-ylbutanamide
CID 131211798

Frequently Asked Questions

What is the IUPAC name of N-(1,1,1-trifluoro-4-oxobutan-2-yl)acetamide?
The IUPAC name of N-(1,1,1-trifluoro-4-oxobutan-2-yl)acetamide (CID 45119407) is N-(1,1,1-trifluoro-4-oxobutan-2-yl)acetamide.
What is the SMILES notation for N-(1,1,1-trifluoro-4-oxobutan-2-yl)acetamide?
The canonical SMILES for N-(1,1,1-trifluoro-4-oxobutan-2-yl)acetamide is CC(=O)NC(CC=O)C(F)(F)F.
What is the InChIKey of N-(1,1,1-trifluoro-4-oxobutan-2-yl)acetamide?
The InChIKey is ODTOHBATKOLURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO2/c1-4(12)10-5(2-3-11)6(7,8)9/h3,5H,2H2,1H3,(H,10,12).
What are the key properties of N-(1,1,1-trifluoro-4-oxobutan-2-yl)acetamide?
N-(1,1,1-trifluoro-4-oxobutan-2-yl)acetamide has a molecular weight of 183.13 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1,1-trifluoro-4-oxobutan-2-yl)acetamide is sourced from PubChem (CID 45119407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).