N-(azetidin-3-ylmethyl)-2-fluoro-3-methylbut-2-enamide

C9H15FN2O — CID 130679091

IUPACN-(azetidin-3-ylmethyl)-2-fluoro-3-methylbut-2-enamide
SMILESCC(C)=C(F)C(=O)NCC1CNC1
InChIInChI=1S/C9H15FN2O/c1-6(2)8(10)9(13)12-5-7-3-11-4-7/h7,11H,3-5H2,1-2H3,(H,12,13)
InChIKeyTXHPPTMBLFXMRG-UHFFFAOYSA-N
MW186.23 g/mol
LogP0.59
Rot. Bonds3

About N-(azetidin-3-ylmethyl)-2-fluoro-3-methylbut-2-enamide

N-(azetidin-3-ylmethyl)-2-fluoro-3-methylbut-2-enamide (PubChem CID 130679091) has the molecular formula C9H15FN2O and a molecular weight of 186.23 g/mol. Its IUPAC name is N-(azetidin-3-ylmethyl)-2-fluoro-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-(azetidin-3-ylmethyl)-2-fluoro-3-methylbut-2-enamide
PubChem CID130679091
Molecular FormulaC9H15FN2O
Molecular Weight186.23 g/mol
Exact Mass186.12
IUPAC NameN-(azetidin-3-ylmethyl)-2-fluoro-3-methylbut-2-enamide
SMILESCC(C)=C(F)C(=O)NCC1CNC1
InChIInChI=1S/C9H15FN2O/c1-6(2)8(10)9(13)12-5-7-3-11-4-7/h7,11H,3-5H2,1-2H3,(H,12,13)
InChIKeyTXHPPTMBLFXMRG-UHFFFAOYSA-N
XLogP0.59
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-fluoro-2-methyl-N-propylbut-2-enamide
CID 117883121
(E)-1-[3-(fluoromethyl)azetidin-1-yl]-4-(methylamino)but-2-en-1-one
CID 154956638
(E)-4-[3-(fluoromethyl)azetidin-1-yl]-N-methyl-4-oxobut-2-enamide
CID 166965581
2-(azetidin-3-ylidene)-N-(4,4,4-trifluorobutan-2-yl)propanamide
CID 105937470
2-(azetidin-3-ylidene)-N-(2,2,3,3-tetrafluoropropyl)propanamide
CID 106291836
2-(azetidin-3-ylidene)-N-(2,2,2-trifluoroethyl)propanamide
CID 116674607
2-(azetidin-3-ylidene)-N-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 116675906
2-(azetidin-3-ylidene)-N-propyl-N-(2,2,2-trifluoroethyl)propanamide
CID 116676447
2-(azetidin-3-ylidene)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)propanamide
CID 116676471
2-(azetidin-3-ylidene)-N-ethyl-N-(2,2,2-trifluoroethyl)propanamide
CID 116677478
2-(azetidin-3-ylidene)-N-(3,3,3-trifluoropropyl)propanamide
CID 116677845
2-(azetidin-3-ylidene)-N-methyl-N-(3,3,3-trifluoropropyl)propanamide
CID 116678235

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-ylmethyl)-2-fluoro-3-methylbut-2-enamide?
The IUPAC name of N-(azetidin-3-ylmethyl)-2-fluoro-3-methylbut-2-enamide (CID 130679091) is N-(azetidin-3-ylmethyl)-2-fluoro-3-methylbut-2-enamide.
What is the SMILES notation for N-(azetidin-3-ylmethyl)-2-fluoro-3-methylbut-2-enamide?
The canonical SMILES for N-(azetidin-3-ylmethyl)-2-fluoro-3-methylbut-2-enamide is CC(C)=C(F)C(=O)NCC1CNC1.
What is the InChIKey of N-(azetidin-3-ylmethyl)-2-fluoro-3-methylbut-2-enamide?
The InChIKey is TXHPPTMBLFXMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN2O/c1-6(2)8(10)9(13)12-5-7-3-11-4-7/h7,11H,3-5H2,1-2H3,(H,12,13).
What are the key properties of N-(azetidin-3-ylmethyl)-2-fluoro-3-methylbut-2-enamide?
N-(azetidin-3-ylmethyl)-2-fluoro-3-methylbut-2-enamide has a molecular weight of 186.23 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-ylmethyl)-2-fluoro-3-methylbut-2-enamide is sourced from PubChem (CID 130679091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).