N'-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3-oxopropanimidamide

C16H13FN2O3 — CID 58608744

IUPACN'-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3-oxopropanimidamide
SMILESN/C(CC(=O)c1ccc(F)cc1)=N\c1ccc2c(c1)OCO2
InChIInChI=1S/C16H13FN2O3/c17-11-3-1-10(2-4-11)13(20)8-16(18)19-12-5-6-14-15(7-12)22-9-21-14/h1-7H,8-9H2,(H2,18,19)
InChIKeyZNCFCXWUMRWSKO-UHFFFAOYSA-N
MW300.29 g/mol
LogP2.82
Rot. Bonds4

About N'-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3-oxopropanimidamide

N'-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3-oxopropanimidamide (PubChem CID 58608744) has the molecular formula C16H13FN2O3 and a molecular weight of 300.29 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3-oxopropanimidamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3-oxopropanimidamide
PubChem CID58608744
Molecular FormulaC16H13FN2O3
Molecular Weight300.29 g/mol
Exact Mass300.09
IUPAC NameN'-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3-oxopropanimidamide
SMILESN/C(CC(=O)c1ccc(F)cc1)=N\c1ccc2c(c1)OCO2
InChIInChI=1S/C16H13FN2O3/c17-11-3-1-10(2-4-11)13(20)8-16(18)19-12-5-6-14-15(7-12)22-9-21-14/h1-7H,8-9H2,(H2,18,19)
InChIKeyZNCFCXWUMRWSKO-UHFFFAOYSA-N
XLogP2.82
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,4-difluorobenzene;formyl 1,3-benzodioxole-5-carboxylate
CID 174580604
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)-5-oxopentanamide
CID 110298086
1,3-benzodioxol-5-yl-(2,5-difluorophenyl)methanone
CID 43337477
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 51323992
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 35079456
methyl 3-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]-4-methoxybenzoate
CID 58608673
N'-(2,6-difluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-oxopropanimidamide
CID 58608525
1,3-benzodioxol-5-yl-(2,4,6-trifluorophenyl)methanone
CID 43338555
1-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-2-hydroxyethanone
CID 54204893
N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 112986861
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3-oxopropanimidamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3-oxopropanimidamide (CID 58608744) is N'-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3-oxopropanimidamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3-oxopropanimidamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3-oxopropanimidamide is N/C(CC(=O)c1ccc(F)cc1)=N\c1ccc2c(c1)OCO2.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3-oxopropanimidamide?
The InChIKey is ZNCFCXWUMRWSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3/c17-11-3-1-10(2-4-11)13(20)8-16(18)19-12-5-6-14-15(7-12)22-9-21-14/h1-7H,8-9H2,(H2,18,19).
What are the key properties of N'-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3-oxopropanimidamide?
N'-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3-oxopropanimidamide has a molecular weight of 300.29 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3-oxopropanimidamide is sourced from PubChem (CID 58608744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).