N-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-2,6-difluorobenzamide

C15H10F2N2O3 — CID 45109198

IUPACN-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-2,6-difluorobenzamide
SMILESO=C(N/N=C/c1cccc2c1OCO2)c1c(F)cccc1F
InChIInChI=1S/C15H10F2N2O3/c16-10-4-2-5-11(17)13(10)15(20)19-18-7-9-3-1-6-12-14(9)22-8-21-12/h1-7H,8H2,(H,19,20)/b18-7+
InChIKeyASINPNVRBILCDH-CNHKJKLMSA-N
MW304.25 g/mol
LogP2.46
Rot. Bonds3

About N-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-2,6-difluorobenzamide

N-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-2,6-difluorobenzamide (PubChem CID 45109198) has the molecular formula C15H10F2N2O3 and a molecular weight of 304.25 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-2,6-difluorobenzamide
PubChem CID45109198
Molecular FormulaC15H10F2N2O3
Molecular Weight304.25 g/mol
Exact Mass304.07
IUPAC NameN-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-2,6-difluorobenzamide
SMILESO=C(N/N=C/c1cccc2c1OCO2)c1c(F)cccc1F
InChIInChI=1S/C15H10F2N2O3/c16-10-4-2-5-11(17)13(10)15(20)19-18-7-9-3-1-6-12-14(9)22-8-21-12/h1-7H,8H2,(H,19,20)/b18-7+
InChIKeyASINPNVRBILCDH-CNHKJKLMSA-N
XLogP2.46
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-5-methylthiophene-2-carboxamide
CID 45109154
ethyl 3-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-3-oxopropanoate
CID 45109131
2-fluoro-N-[(2-fluorophenyl)methylideneamino]benzamide
CID 2593233
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6907884
N-[(E)-(2-fluorophenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 6893755
N-[(Z)-(2-fluorophenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 5412703
4-fluoro-N-[(E)-(2-fluorophenyl)methylideneamino]benzamide
CID 5333160
(E)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid
CID 6113665
(Z)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid
CID 45053203
N-[(2-fluorophenyl)methylideneamino]-2-hydroxybenzamide
CID 674709
N-[(E)-(3-fluoro-2-hydroxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 135959957
[(E)-(2,3-difluorophenyl)methylideneamino]urea
CID 10012988

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-2,6-difluorobenzamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-2,6-difluorobenzamide (CID 45109198) is N-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-2,6-difluorobenzamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-2,6-difluorobenzamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-2,6-difluorobenzamide is O=C(N/N=C/c1cccc2c1OCO2)c1c(F)cccc1F.
What is the InChIKey of N-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-2,6-difluorobenzamide?
The InChIKey is ASINPNVRBILCDH-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H10F2N2O3/c16-10-4-2-5-11(17)13(10)15(20)19-18-7-9-3-1-6-12-14(9)22-8-21-12/h1-7H,8H2,(H,19,20)/b18-7+.
What are the key properties of N-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-2,6-difluorobenzamide?
N-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-2,6-difluorobenzamide has a molecular weight of 304.25 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-2,6-difluorobenzamide is sourced from PubChem (CID 45109198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).