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

C10H16F3NO2 — CID 124647789

IUPAC(Z)-4-(diethylamino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
SMILESCCO/C(=C\C(=O)C(F)(F)F)N(CC)CC
InChIInChI=1S/C10H16F3NO2/c1-4-14(5-2)9(16-6-3)7-8(15)10(11,12)13/h7H,4-6H2,1-3H3/b9-7-
InChIKeyZXIRRDYHLAQPTP-CLFYSBASSA-N
MW239.24 g/mol
LogP2.34
Rot. Bonds6

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

(Z)-4-(diethylamino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one (PubChem CID 124647789) has the molecular formula C10H16F3NO2 and a molecular weight of 239.24 g/mol. Its IUPAC name is (Z)-4-(diethylamino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(diethylamino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
PubChem CID124647789
Molecular FormulaC10H16F3NO2
Molecular Weight239.24 g/mol
Exact Mass239.11
IUPAC Name(Z)-4-(diethylamino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
SMILESCCO/C(=C\C(=O)C(F)(F)F)N(CC)CC
InChIInChI=1S/C10H16F3NO2/c1-4-14(5-2)9(16-6-3)7-8(15)10(11,12)13/h7H,4-6H2,1-3H3/b9-7-
InChIKeyZXIRRDYHLAQPTP-CLFYSBASSA-N
XLogP2.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one
CID 72745242
(E)-4-ethoxy-1,1,1-trifluoro-4-hydroxybut-3-en-2-one;bis(propan-2-ol);zirconium
CID 21022158
ethyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]acetate
CID 15930970
[(E)-3-(diethylamino)-1,3-diethoxyprop-2-enylidene]-diethylazanium tetrafluoroborate
CID 134873214
(E)-1-(dimethylamino)-1-ethoxy-4,4,6-trimethylhept-1-ene-3,5-dione
CID 134921708
(E)-4-[[(2R)-butan-2-yl]amino]-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 96551762
ethyl (Z)-3-(dimethylamino)-3-ethoxyprop-2-enoate
CID 5364113
N,N-diethyl-3-fluoro-4-hydroxy-3-(hydroxymethyl)butanamide
CID 122239622
ethyl (E,2Z)-6,6,6-trifluoro-2-(1-hydroxyethylidene)-5-oxohex-3-enoate
CID 170661182
(Z)-1,1,1-trifluoro-4-methoxyhex-3-en-2-one
CID 15475218
ethyl (Z)-4,4,4-trifluoro-3-iodobut-2-enoate
CID 10870101
N,N-diethyl-4,4,4-trifluoro-3-methylbut-2-enamide
CID 2752549

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(diethylamino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of (Z)-4-(diethylamino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one (CID 124647789) is (Z)-4-(diethylamino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for (Z)-4-(diethylamino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for (Z)-4-(diethylamino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one is CCO/C(=C\C(=O)C(F)(F)F)N(CC)CC.
What is the InChIKey of (Z)-4-(diethylamino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is ZXIRRDYHLAQPTP-CLFYSBASSA-N. The full InChI is InChI=1S/C10H16F3NO2/c1-4-14(5-2)9(16-6-3)7-8(15)10(11,12)13/h7H,4-6H2,1-3H3/b9-7-.
What are the key properties of (Z)-4-(diethylamino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
(Z)-4-(diethylamino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 239.24 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(diethylamino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 124647789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).