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

C6H8F3NO — CID 2779437

IUPAC4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one
SMILESCN(C)C=CC(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO/c1-10(2)4-3-5(11)6(7,8)9/h3-4H,1-2H3
InChIKeyOPFMBYIQGSJDOB-UHFFFAOYSA-N
MW167.13 g/mol
LogP1.19
Rot. Bonds2

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

4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one (PubChem CID 2779437) has the molecular formula C6H8F3NO and a molecular weight of 167.13 g/mol. Its IUPAC name is 4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one
PubChem CID2779437
Molecular FormulaC6H8F3NO
Molecular Weight167.13 g/mol
Exact Mass167.06
IUPAC Name4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one
SMILESCN(C)C=CC(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO/c1-10(2)4-3-5(11)6(7,8)9/h3-4H,1-2H3
InChIKeyOPFMBYIQGSJDOB-UHFFFAOYSA-N
XLogP1.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.13
LogP ≤ 51.19
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
N-Methyl-4-pyridone
CID 136515
trans-4-(Dimethylamino)-3-buten-2-one
CID 5369152
(3E)-1,1,1-Trifluoro-4-(methylamino)but-3-EN-2-one
CID 2303875
4-Diethylamino-1,1,1-trifluorobut-3-en-2-one
CID 5702851
4-(Dimethylamino)but-3-en-2-one
CID 566952
1-ethylpyridin-4(1H)-one
CID 53989259
1,1,1-Trifluoro-4-(methylamino)but-3-en-2-one
CID 4143957
(3Z)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one
CID 2303874
4-(Diethylamino)-1,1,1-trifluorobut-3-en-2-one
CID 2736882
(Z)-4-(dimethylamino)-4-fluorobut-3-en-2-one
CID 45085397
(E)-4-(dimethylamino)-4-fluorobut-3-en-2-one
CID 134986407

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of 4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one (CID 2779437) is 4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for 4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for 4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one is CN(C)C=CC(=O)C(F)(F)F.
What is the InChIKey of 4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is OPFMBYIQGSJDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO/c1-10(2)4-3-5(11)6(7,8)9/h3-4H,1-2H3.
What are the key properties of 4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one?
4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 167.13 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 2779437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).