(E)-4-amino-1-[3-(fluoromethyl)azetidin-1-yl]but-2-en-1-one

C8H13FN2O — CID 166965608

IUPAC(E)-4-amino-1-[3-(fluoromethyl)azetidin-1-yl]but-2-en-1-one
SMILESNC/C=C/C(=O)N1CC(CF)C1
InChIInChI=1S/C8H13FN2O/c9-4-7-5-11(6-7)8(12)2-1-3-10/h1-2,7H,3-6,10H2/b2-1+
InChIKeyUKSKKSKSVPBKKJ-OWOJBTEDSA-N
MW172.20 g/mol
LogP-0.07
Rot. Bonds3

About (E)-4-amino-1-[3-(fluoromethyl)azetidin-1-yl]but-2-en-1-one

(E)-4-amino-1-[3-(fluoromethyl)azetidin-1-yl]but-2-en-1-one (PubChem CID 166965608) has the molecular formula C8H13FN2O and a molecular weight of 172.20 g/mol. Its IUPAC name is (E)-4-amino-1-[3-(fluoromethyl)azetidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-amino-1-[3-(fluoromethyl)azetidin-1-yl]but-2-en-1-one
PubChem CID166965608
Molecular FormulaC8H13FN2O
Molecular Weight172.20 g/mol
Exact Mass172.10
IUPAC Name(E)-4-amino-1-[3-(fluoromethyl)azetidin-1-yl]but-2-en-1-one
SMILESNC/C=C/C(=O)N1CC(CF)C1
InChIInChI=1S/C8H13FN2O/c9-4-7-5-11(6-7)8(12)2-1-3-10/h1-2,7H,3-6,10H2/b2-1+
InChIKeyUKSKKSKSVPBKKJ-OWOJBTEDSA-N
XLogP-0.07
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 5-0.07
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-amino-1-[3-(fluoromethyl)azetidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-amino-1-[3-(fluoromethyl)azetidin-1-yl]but-2-en-1-one (CID 166965608) is (E)-4-amino-1-[3-(fluoromethyl)azetidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-amino-1-[3-(fluoromethyl)azetidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-amino-1-[3-(fluoromethyl)azetidin-1-yl]but-2-en-1-one is NC/C=C/C(=O)N1CC(CF)C1.
What is the InChIKey of (E)-4-amino-1-[3-(fluoromethyl)azetidin-1-yl]but-2-en-1-one?
The InChIKey is UKSKKSKSVPBKKJ-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H13FN2O/c9-4-7-5-11(6-7)8(12)2-1-3-10/h1-2,7H,3-6,10H2/b2-1+.
What are the key properties of (E)-4-amino-1-[3-(fluoromethyl)azetidin-1-yl]but-2-en-1-one?
(E)-4-amino-1-[3-(fluoromethyl)azetidin-1-yl]but-2-en-1-one has a molecular weight of 172.20 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-1-[3-(fluoromethyl)azetidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 166965608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).