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

C9H13FN2O2 — CID 166965581

IUPAC(E)-4-[3-(fluoromethyl)azetidin-1-yl]-N-methyl-4-oxobut-2-enamide
SMILESCNC(=O)/C=C/C(=O)N1CC(CF)C1
InChIInChI=1S/C9H13FN2O2/c1-11-8(13)2-3-9(14)12-5-7(4-10)6-12/h2-3,7H,4-6H2,1H3,(H,11,13)/b3-2+
InChIKeyLWXOVRJMLLQOLM-NSCUHMNNSA-N
MW200.21 g/mol
LogP-0.28
Rot. Bonds3

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

(E)-4-[3-(fluoromethyl)azetidin-1-yl]-N-methyl-4-oxobut-2-enamide (PubChem CID 166965581) has the molecular formula C9H13FN2O2 and a molecular weight of 200.21 g/mol. Its IUPAC name is (E)-4-[3-(fluoromethyl)azetidin-1-yl]-N-methyl-4-oxobut-2-enamide.

Molecular Properties

Compound Name(E)-4-[3-(fluoromethyl)azetidin-1-yl]-N-methyl-4-oxobut-2-enamide
PubChem CID166965581
Molecular FormulaC9H13FN2O2
Molecular Weight200.21 g/mol
Exact Mass200.10
IUPAC Name(E)-4-[3-(fluoromethyl)azetidin-1-yl]-N-methyl-4-oxobut-2-enamide
SMILESCNC(=O)/C=C/C(=O)N1CC(CF)C1
InChIInChI=1S/C9H13FN2O2/c1-11-8(13)2-3-9(14)12-5-7(4-10)6-12/h2-3,7H,4-6H2,1H3,(H,11,13)/b3-2+
InChIKeyLWXOVRJMLLQOLM-NSCUHMNNSA-N
XLogP-0.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 5-0.28
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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Related Compounds

(E)-4-(azetidin-1-yl)-N-methylbut-2-enamide
CID 118400745
N-[(3-fluoro-1-propan-2-ylazetidin-3-yl)methyl]prop-2-enamide
CID 135175860
(E)-4-(3,3-difluoroazetidin-1-yl)-N-methylbut-2-enamide
CID 152828507
(E)-1-[3-(fluoromethyl)azetidin-1-yl]-4-(methylamino)but-2-en-1-one
CID 154956638
(E)-4-(3-fluoroazetidin-1-yl)-N-propan-2-ylbut-2-enamide
CID 162375651
(E)-4-[3-(fluoromethyl)azetidin-1-yl]-4-oxobut-2-enamide
CID 166965582
(E)-4-amino-1-[3-(fluoromethyl)azetidin-1-yl]but-2-en-1-one
CID 166965608
3-fluoro-N-methyl-1-prop-2-enoylazetidine-3-carboxamide
CID 167529379
N-(azetidin-3-ylmethyl)-2-fluoro-3-methylbut-2-enamide
CID 130679091
N-[3-Oxo-3-[3-(trifluoromethyl)azetidin-1-yl]propyl]prop-2-enamide
CID 145907172
1-[3-(Ethylaminomethyl)-3-fluoroazetidin-1-yl]prop-2-en-1-one
CID 178119187
(Z)-N'-(2-methylpropyl)but-2-enediamide
CID 46940414

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-(fluoromethyl)azetidin-1-yl]-N-methyl-4-oxobut-2-enamide?
The IUPAC name of (E)-4-[3-(fluoromethyl)azetidin-1-yl]-N-methyl-4-oxobut-2-enamide (CID 166965581) is (E)-4-[3-(fluoromethyl)azetidin-1-yl]-N-methyl-4-oxobut-2-enamide.
What is the SMILES notation for (E)-4-[3-(fluoromethyl)azetidin-1-yl]-N-methyl-4-oxobut-2-enamide?
The canonical SMILES for (E)-4-[3-(fluoromethyl)azetidin-1-yl]-N-methyl-4-oxobut-2-enamide is CNC(=O)/C=C/C(=O)N1CC(CF)C1.
What is the InChIKey of (E)-4-[3-(fluoromethyl)azetidin-1-yl]-N-methyl-4-oxobut-2-enamide?
The InChIKey is LWXOVRJMLLQOLM-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H13FN2O2/c1-11-8(13)2-3-9(14)12-5-7(4-10)6-12/h2-3,7H,4-6H2,1H3,(H,11,13)/b3-2+.
What are the key properties of (E)-4-[3-(fluoromethyl)azetidin-1-yl]-N-methyl-4-oxobut-2-enamide?
(E)-4-[3-(fluoromethyl)azetidin-1-yl]-N-methyl-4-oxobut-2-enamide has a molecular weight of 200.21 g/mol, XLogP of -0.28, 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]-N-methyl-4-oxobut-2-enamide is sourced from PubChem (CID 166965581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).