(E)-1-(3-aminoazetidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one

C12H13FN2O — CID 121200505

IUPAC(E)-1-(3-aminoazetidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one
SMILESNC1CN(C(=O)/C=C/c2ccccc2F)C1
InChIInChI=1S/C12H13FN2O/c13-11-4-2-1-3-9(11)5-6-12(16)15-7-10(14)8-15/h1-6,10H,7-8,14H2/b6-5+
InChIKeyUWBDVJMIQMYFRT-AATRIKPKSA-N
MW220.25 g/mol
LogP1.01
Rot. Bonds2

About (E)-1-(3-aminoazetidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one

(E)-1-(3-aminoazetidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one (PubChem CID 121200505) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is (E)-1-(3-aminoazetidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-aminoazetidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one
PubChem CID121200505
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name(E)-1-(3-aminoazetidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one
SMILESNC1CN(C(=O)/C=C/c2ccccc2F)C1
InChIInChI=1S/C12H13FN2O/c13-11-4-2-1-3-9(11)5-6-12(16)15-7-10(14)8-15/h1-6,10H,7-8,14H2/b6-5+
InChIKeyUWBDVJMIQMYFRT-AATRIKPKSA-N
XLogP1.01
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.01
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

1-(3-aminopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 126771868
(E)-3-(2-fluorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 54878339
1-(3-aminoazetidin-1-yl)-3-phenylprop-2-en-1-one
CID 77061668
1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091913
(E)-3-(2-fluorophenyl)-1-(1,3-thiazolidin-3-yl)prop-2-en-1-one
CID 122332156
(E)-3-(2-fluorophenyl)-1-(1,3-oxazolidin-3-yl)prop-2-en-1-one
CID 151039333
4-[3-(2-fluorophenyl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 76918600
1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 77061686
1-(3-aminopyrrolidin-1-yl)-3-(2-bromophenyl)prop-2-en-1-one;hydrochloride
CID 126781859
3-(2-fluorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 84925595
methyl 4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]morpholine-2-carboxylate
CID 78926628
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 4503223

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-aminoazetidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-aminoazetidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one (CID 121200505) is (E)-1-(3-aminoazetidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-aminoazetidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-aminoazetidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one is NC1CN(C(=O)/C=C/c2ccccc2F)C1.
What is the InChIKey of (E)-1-(3-aminoazetidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one?
The InChIKey is UWBDVJMIQMYFRT-AATRIKPKSA-N. The full InChI is InChI=1S/C12H13FN2O/c13-11-4-2-1-3-9(11)5-6-12(16)15-7-10(14)8-15/h1-6,10H,7-8,14H2/b6-5+.
What are the key properties of (E)-1-(3-aminoazetidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one?
(E)-1-(3-aminoazetidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one has a molecular weight of 220.25 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-aminoazetidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 121200505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).