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

C8H12F3NO — CID 44717696

IUPAC(Z)-4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one
SMILESCCN(/C=C\C(=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/b6-5-
InChIKeyQKPHMBNBSBNCJN-WAYWQWQTSA-N
MW195.18 g/mol
LogP1.97
Rot. Bonds4

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

(Z)-4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one (PubChem CID 44717696) has the molecular formula C8H12F3NO and a molecular weight of 195.18 g/mol. Its IUPAC name is (Z)-4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one
PubChem CID44717696
Molecular FormulaC8H12F3NO
Molecular Weight195.18 g/mol
Exact Mass195.09
IUPAC Name(Z)-4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one
SMILESCCN(/C=C\C(=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/b6-5-
InChIKeyQKPHMBNBSBNCJN-WAYWQWQTSA-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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of (Z)-4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one (CID 44717696) is (Z)-4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for (Z)-4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for (Z)-4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one is CCN(/C=C\C(=O)C(F)(F)F)CC.
What is the InChIKey of (Z)-4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is QKPHMBNBSBNCJN-WAYWQWQTSA-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/b6-5-.
What are the key properties of (Z)-4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one?
(Z)-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 (Z)-4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 44717696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).