(E)-4-[3-(fluoromethyl)azetidin-1-yl]-4-oxobut-2-enamide

C8H11FN2O2 — CID 166965582

IUPAC(E)-4-[3-(fluoromethyl)azetidin-1-yl]-4-oxobut-2-enamide
SMILESNC(=O)/C=C/C(=O)N1CC(CF)C1
InChIInChI=1S/C8H11FN2O2/c9-3-6-4-11(5-6)8(13)2-1-7(10)12/h1-2,6H,3-5H2,(H2,10,12)/b2-1+
InChIKeyRECOXPYIGZAGKU-OWOJBTEDSA-N
MW186.19 g/mol
LogP-0.54
Rot. Bonds3

About (E)-4-[3-(fluoromethyl)azetidin-1-yl]-4-oxobut-2-enamide

(E)-4-[3-(fluoromethyl)azetidin-1-yl]-4-oxobut-2-enamide (PubChem CID 166965582) has the molecular formula C8H11FN2O2 and a molecular weight of 186.19 g/mol. Its IUPAC name is (E)-4-[3-(fluoromethyl)azetidin-1-yl]-4-oxobut-2-enamide.

Molecular Properties

Compound Name(E)-4-[3-(fluoromethyl)azetidin-1-yl]-4-oxobut-2-enamide
PubChem CID166965582
Molecular FormulaC8H11FN2O2
Molecular Weight186.19 g/mol
Exact Mass186.08
IUPAC Name(E)-4-[3-(fluoromethyl)azetidin-1-yl]-4-oxobut-2-enamide
SMILESNC(=O)/C=C/C(=O)N1CC(CF)C1
InChIInChI=1S/C8H11FN2O2/c9-3-6-4-11(5-6)8(13)2-1-7(10)12/h1-2,6H,3-5H2,(H2,10,12)/b2-1+
InChIKeyRECOXPYIGZAGKU-OWOJBTEDSA-N
XLogP-0.54
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
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-[3-(fluoromethyl)azetidin-1-yl]-4-oxobut-2-enamide?
The IUPAC name of (E)-4-[3-(fluoromethyl)azetidin-1-yl]-4-oxobut-2-enamide (CID 166965582) is (E)-4-[3-(fluoromethyl)azetidin-1-yl]-4-oxobut-2-enamide.
What is the SMILES notation for (E)-4-[3-(fluoromethyl)azetidin-1-yl]-4-oxobut-2-enamide?
The canonical SMILES for (E)-4-[3-(fluoromethyl)azetidin-1-yl]-4-oxobut-2-enamide is NC(=O)/C=C/C(=O)N1CC(CF)C1.
What is the InChIKey of (E)-4-[3-(fluoromethyl)azetidin-1-yl]-4-oxobut-2-enamide?
The InChIKey is RECOXPYIGZAGKU-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H11FN2O2/c9-3-6-4-11(5-6)8(13)2-1-7(10)12/h1-2,6H,3-5H2,(H2,10,12)/b2-1+.
What are the key properties of (E)-4-[3-(fluoromethyl)azetidin-1-yl]-4-oxobut-2-enamide?
(E)-4-[3-(fluoromethyl)azetidin-1-yl]-4-oxobut-2-enamide has a molecular weight of 186.19 g/mol, XLogP of -0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(fluoromethyl)azetidin-1-yl]-4-oxobut-2-enamide is sourced from PubChem (CID 166965582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).