(E)-4-(diethylamino)-1,1-difluorobut-3-en-2-one

C8H13F2NO — CID 23236648

IUPAC(E)-4-(diethylamino)-1,1-difluorobut-3-en-2-one
SMILESCCN(/C=C/C(=O)C(F)F)CC
InChIInChI=1S/C8H13F2NO/c1-3-11(4-2)6-5-7(12)8(9)10/h5-6,8H,3-4H2,1-2H3/b6-5+
InChIKeyBOAYVECIZLVWQX-AATRIKPKSA-N
MW177.19 g/mol
LogP1.68
Rot. Bonds5

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

(E)-4-(diethylamino)-1,1-difluorobut-3-en-2-one (PubChem CID 23236648) has the molecular formula C8H13F2NO and a molecular weight of 177.19 g/mol. Its IUPAC name is (E)-4-(diethylamino)-1,1-difluorobut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(diethylamino)-1,1-difluorobut-3-en-2-one
PubChem CID23236648
Molecular FormulaC8H13F2NO
Molecular Weight177.19 g/mol
Exact Mass177.10
IUPAC Name(E)-4-(diethylamino)-1,1-difluorobut-3-en-2-one
SMILESCCN(/C=C/C(=O)C(F)F)CC
InChIInChI=1S/C8H13F2NO/c1-3-11(4-2)6-5-7(12)8(9)10/h5-6,8H,3-4H2,1-2H3/b6-5+
InChIKeyBOAYVECIZLVWQX-AATRIKPKSA-N
XLogP1.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.19
LogP ≤ 51.68
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 (E)-4-(diethylamino)-1,1-difluorobut-3-en-2-one?
The IUPAC name of (E)-4-(diethylamino)-1,1-difluorobut-3-en-2-one (CID 23236648) is (E)-4-(diethylamino)-1,1-difluorobut-3-en-2-one.
What is the SMILES notation for (E)-4-(diethylamino)-1,1-difluorobut-3-en-2-one?
The canonical SMILES for (E)-4-(diethylamino)-1,1-difluorobut-3-en-2-one is CCN(/C=C/C(=O)C(F)F)CC.
What is the InChIKey of (E)-4-(diethylamino)-1,1-difluorobut-3-en-2-one?
The InChIKey is BOAYVECIZLVWQX-AATRIKPKSA-N. The full InChI is InChI=1S/C8H13F2NO/c1-3-11(4-2)6-5-7(12)8(9)10/h5-6,8H,3-4H2,1-2H3/b6-5+.
What are the key properties of (E)-4-(diethylamino)-1,1-difluorobut-3-en-2-one?
(E)-4-(diethylamino)-1,1-difluorobut-3-en-2-one has a molecular weight of 177.19 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(diethylamino)-1,1-difluorobut-3-en-2-one is sourced from PubChem (CID 23236648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).