4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one

C8H12F3NO — CID 2736882

IUPAC4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one
SMILESCCN(C=CC(=O)C(F)(F)F)CC
InChIInChI=1S/C8H12F3NO/c1-3-12(4-2)6-5-7(13)8(9,10)11/h5-6H,3-4H2,1-2H3
InChIKeyQKPHMBNBSBNCJN-UHFFFAOYSA-N
MW195.18 g/mol
LogP1.97
Rot. Bonds4

About 4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one

4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one (PubChem CID 2736882) has the molecular formula C8H12F3NO and a molecular weight of 195.18 g/mol. Its IUPAC name is 4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one
PubChem CID2736882
Molecular FormulaC8H12F3NO
Molecular Weight195.18 g/mol
Exact Mass195.09
IUPAC Name4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one
SMILESCCN(C=CC(=O)C(F)(F)F)CC
InChIInChI=1S/C8H12F3NO/c1-3-12(4-2)6-5-7(13)8(9,10)11/h5-6H,3-4H2,1-2H3
InChIKeyQKPHMBNBSBNCJN-UHFFFAOYSA-N
XLogP1.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one
CID 2063589
trans-4-(Dimethylamino)-3-buten-2-one
CID 5369152
(3E)-4-(dimethylamino)-1,1,1-trifluoro-3-buten-2-one
CID 2779437
1,1,1-Trifluoro-4-(4-methylpiperazin-1-yl)but-3-en-2-one
CID 2320969
4-Diethylamino-1,1,1-trifluorobut-3-en-2-one
CID 5702851
4-(Dimethylamino)but-3-en-2-one
CID 566952
(3E)-1,1,1-Trifluoro-4-(1-pyrrolidinyl)-3-buten-2-one
CID 10965368
(3Z)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one
CID 2303874
dimethyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]azanium
CID 178342334
(Z)-4-(dimethylamino)but-3-en-2-one
CID 45085033
4-Diethylamino-3-buten-2-one
CID 54432553
N,N-diallylaminovinyl methyl ketone
CID 129805724

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of 4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one (CID 2736882) is 4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for 4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for 4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one is CCN(C=CC(=O)C(F)(F)F)CC.
What is the InChIKey of 4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is QKPHMBNBSBNCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO/c1-3-12(4-2)6-5-7(13)8(9,10)11/h5-6H,3-4H2,1-2H3.
What are the key properties of 4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one?
4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 195.18 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 2736882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).