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

C13H15FN2O — CID 141323881

IUPAC2-(1,3-diazepan-2-ylidene)-1-(4-fluorophenyl)ethanone
SMILESO=C(C=C1NCCCCN1)c1ccc(F)cc1
InChIInChI=1S/C13H15FN2O/c14-11-5-3-10(4-6-11)12(17)9-13-15-7-1-2-8-16-13/h3-6,9,15-16H,1-2,7-8H2
InChIKeyIIQAFUKDYKGUPL-UHFFFAOYSA-N
MW234.27 g/mol
LogP1.82
Rot. Bonds2

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

2-(1,3-diazepan-2-ylidene)-1-(4-fluorophenyl)ethanone (PubChem CID 141323881) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 2-(1,3-diazepan-2-ylidene)-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-(1,3-diazepan-2-ylidene)-1-(4-fluorophenyl)ethanone
PubChem CID141323881
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name2-(1,3-diazepan-2-ylidene)-1-(4-fluorophenyl)ethanone
SMILESO=C(C=C1NCCCCN1)c1ccc(F)cc1
InChIInChI=1S/C13H15FN2O/c14-11-5-3-10(4-6-11)12(17)9-13-15-7-1-2-8-16-13/h3-6,9,15-16H,1-2,7-8H2
InChIKeyIIQAFUKDYKGUPL-UHFFFAOYSA-N
XLogP1.82
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 51.82
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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Related Compounds

Ethanone, 2-(2-imidazolidinylidene)-1-phenyl-
CID 821546
2-(1,3-Diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone
CID 10922028
1-(4-Fluoro-phenyl)-2-imidazolidin-2-ylidene-ethanone
CID 11217994
4-(Azepan-1-yl)-1-(4-fluorophenyl)butan-1-one--hydrogen chloride (1/1)
CID 43129
Ethanone, 1-phenyl-2-(tetrahydro-2(1H)-pyrimidinylidene)-
CID 359959
(Z)-3-Ethylamino-1-phenyl-propenone
CID 58582559
(Z)-1-(4-fluorophenyl)-3-(methylamino)prop-2-en-1-one
CID 56837866
2-(4-Methylbenzoylmethylene)hexahydropyrimidine
CID 10560683
2-(1,3-Diazepan-2-ylidene)-1-(4-methylphenyl)ethanone
CID 14265718
2-(1,3-Diazepan-2-ylidene)-1-phenylethanone
CID 14265734
CID 15457636
CID 15457636
(Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-phenylprop-2-en-1-one
CID 20521322

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-diazepan-2-ylidene)-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-(1,3-diazepan-2-ylidene)-1-(4-fluorophenyl)ethanone (CID 141323881) is 2-(1,3-diazepan-2-ylidene)-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-(1,3-diazepan-2-ylidene)-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-(1,3-diazepan-2-ylidene)-1-(4-fluorophenyl)ethanone is O=C(C=C1NCCCCN1)c1ccc(F)cc1.
What is the InChIKey of 2-(1,3-diazepan-2-ylidene)-1-(4-fluorophenyl)ethanone?
The InChIKey is IIQAFUKDYKGUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c14-11-5-3-10(4-6-11)12(17)9-13-15-7-1-2-8-16-13/h3-6,9,15-16H,1-2,7-8H2.
What are the key properties of 2-(1,3-diazepan-2-ylidene)-1-(4-fluorophenyl)ethanone?
2-(1,3-diazepan-2-ylidene)-1-(4-fluorophenyl)ethanone has a molecular weight of 234.27 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-diazepan-2-ylidene)-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 141323881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).