2-ethyl-3-fluoro-4-(2-fluoroethylamino)-N-(4-oxocyclohex-2-en-1-yl)but-2-enamide

C14H20F2N2O2 — CID 123732580

IUPAC2-ethyl-3-fluoro-4-(2-fluoroethylamino)-N-(4-oxocyclohex-2-en-1-yl)but-2-enamide
SMILESCCC(C(=O)NC1C=CC(=O)CC1)=C(F)CNCCF
InChIInChI=1S/C14H20F2N2O2/c1-2-12(13(16)9-17-8-7-15)14(20)18-10-3-5-11(19)6-4-10/h3,5,10,17H,2,4,6-9H2,1H3,(H,18,20)
InChIKeyLXTIIODCHXRXHP-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.58
Rot. Bonds7

About 2-ethyl-3-fluoro-4-(2-fluoroethylamino)-N-(4-oxocyclohex-2-en-1-yl)but-2-enamide

2-ethyl-3-fluoro-4-(2-fluoroethylamino)-N-(4-oxocyclohex-2-en-1-yl)but-2-enamide (PubChem CID 123732580) has the molecular formula C14H20F2N2O2 and a molecular weight of 286.32 g/mol. Its IUPAC name is 2-ethyl-3-fluoro-4-(2-fluoroethylamino)-N-(4-oxocyclohex-2-en-1-yl)but-2-enamide.

Molecular Properties

Compound Name2-ethyl-3-fluoro-4-(2-fluoroethylamino)-N-(4-oxocyclohex-2-en-1-yl)but-2-enamide
PubChem CID123732580
Molecular FormulaC14H20F2N2O2
Molecular Weight286.32 g/mol
Exact Mass286.15
IUPAC Name2-ethyl-3-fluoro-4-(2-fluoroethylamino)-N-(4-oxocyclohex-2-en-1-yl)but-2-enamide
SMILESCCC(C(=O)NC1C=CC(=O)CC1)=C(F)CNCCF
InChIInChI=1S/C14H20F2N2O2/c1-2-12(13(16)9-17-8-7-15)14(20)18-10-3-5-11(19)6-4-10/h3,5,10,17H,2,4,6-9H2,1H3,(H,18,20)
InChIKeyLXTIIODCHXRXHP-UHFFFAOYSA-N
XLogP1.58
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-fluoro-4-(2-fluoroethylamino)-N-(4-oxocyclohex-2-en-1-yl)but-2-enamide?
The IUPAC name of 2-ethyl-3-fluoro-4-(2-fluoroethylamino)-N-(4-oxocyclohex-2-en-1-yl)but-2-enamide (CID 123732580) is 2-ethyl-3-fluoro-4-(2-fluoroethylamino)-N-(4-oxocyclohex-2-en-1-yl)but-2-enamide.
What is the SMILES notation for 2-ethyl-3-fluoro-4-(2-fluoroethylamino)-N-(4-oxocyclohex-2-en-1-yl)but-2-enamide?
The canonical SMILES for 2-ethyl-3-fluoro-4-(2-fluoroethylamino)-N-(4-oxocyclohex-2-en-1-yl)but-2-enamide is CCC(C(=O)NC1C=CC(=O)CC1)=C(F)CNCCF.
What is the InChIKey of 2-ethyl-3-fluoro-4-(2-fluoroethylamino)-N-(4-oxocyclohex-2-en-1-yl)but-2-enamide?
The InChIKey is LXTIIODCHXRXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O2/c1-2-12(13(16)9-17-8-7-15)14(20)18-10-3-5-11(19)6-4-10/h3,5,10,17H,2,4,6-9H2,1H3,(H,18,20).
What are the key properties of 2-ethyl-3-fluoro-4-(2-fluoroethylamino)-N-(4-oxocyclohex-2-en-1-yl)but-2-enamide?
2-ethyl-3-fluoro-4-(2-fluoroethylamino)-N-(4-oxocyclohex-2-en-1-yl)but-2-enamide has a molecular weight of 286.32 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-fluoro-4-(2-fluoroethylamino)-N-(4-oxocyclohex-2-en-1-yl)but-2-enamide is sourced from PubChem (CID 123732580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).