2-(1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone

C12H13FN2O — CID 10922028

IUPAC2-(1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone
SMILESO=C(C=C1NCCCN1)c1ccc(F)cc1
InChIInChI=1S/C12H13FN2O/c13-10-4-2-9(3-5-10)11(16)8-12-14-6-1-7-15-12/h2-5,8,14-15H,1,6-7H2
InChIKeyANWMBAZLMRYIGW-UHFFFAOYSA-N
MW220.25 g/mol
LogP1.43
Rot. Bonds2

About 2-(1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone

2-(1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone (PubChem CID 10922028) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is 2-(1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-(1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone
PubChem CID10922028
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name2-(1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone
SMILESO=C(C=C1NCCCN1)c1ccc(F)cc1
InChIInChI=1S/C12H13FN2O/c13-10-4-2-9(3-5-10)11(16)8-12-14-6-1-7-15-12/h2-5,8,14-15H,1,6-7H2
InChIKeyANWMBAZLMRYIGW-UHFFFAOYSA-N
XLogP1.43
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-(1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone (CID 10922028) is 2-(1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-(1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-(1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone is O=C(C=C1NCCCN1)c1ccc(F)cc1.
What is the InChIKey of 2-(1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone?
The InChIKey is ANWMBAZLMRYIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O/c13-10-4-2-9(3-5-10)11(16)8-12-14-6-1-7-15-12/h2-5,8,14-15H,1,6-7H2.
What are the key properties of 2-(1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone?
2-(1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone has a molecular weight of 220.25 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 10922028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).