2,2-difluoro-N'-[(2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboximidamide

C16H14F2N2O3 — CID 20706408

IUPAC2,2-difluoro-N'-[(2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboximidamide
SMILESCOc1ccccc1C/N=C(\N)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H14F2N2O3/c1-21-12-5-3-2-4-11(12)9-20-15(19)10-6-7-13-14(8-10)23-16(17,18)22-13/h2-8H,9H2,1H3,(H2,19,20)
InChIKeyGXFRGCVKBLNFPG-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.92
Rot. Bonds4

About 2,2-difluoro-N'-[(2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboximidamide

2,2-difluoro-N'-[(2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboximidamide (PubChem CID 20706408) has the molecular formula C16H14F2N2O3 and a molecular weight of 320.30 g/mol. Its IUPAC name is 2,2-difluoro-N'-[(2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboximidamide.

Molecular Properties

Compound Name2,2-difluoro-N'-[(2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboximidamide
PubChem CID20706408
Molecular FormulaC16H14F2N2O3
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Name2,2-difluoro-N'-[(2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboximidamide
SMILESCOc1ccccc1C/N=C(\N)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H14F2N2O3/c1-21-12-5-3-2-4-11(12)9-20-15(19)10-6-7-13-14(8-10)23-16(17,18)22-13/h2-8H,9H2,1H3,(H2,19,20)
InChIKeyGXFRGCVKBLNFPG-UHFFFAOYSA-N
XLogP2.92
TPSA66.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.92
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

2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetamide
CID 116998331
N'-[[2-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboximidamide
CID 20706442
1-isoquinolin-3-yl-2-[(2-methoxyphenyl)methyl]guanidine
CID 67531748
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,6-dimethoxyphenyl)-2-methylpropan-1-ol
CID 91311438
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(ethoxymethyl)-4-methoxybenzamide
CID 24516145
2-[(2-methoxyphenyl)methyl]-1-pyrimidin-2-ylguanidine
CID 67531074
2-(aminomethyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butan-1-one
CID 116998327
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxybenzoyl)-2-pyridinyl]ethanone
CID 158332254
N'-hydroxy-3-[(2-methoxyphenyl)methyl-methylamino]benzenecarboximidamide
CID 76979496
N'-hydroxy-4-[(2-methoxyphenyl)methoxy]benzenecarboximidamide
CID 76917582
3-ethyl-2-[(2-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111215798
N'-[(2-chloro-6-methoxyphenyl)methyl]benzenecarboximidamide
CID 103293425

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N'-[(2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboximidamide?
The IUPAC name of 2,2-difluoro-N'-[(2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboximidamide (CID 20706408) is 2,2-difluoro-N'-[(2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboximidamide.
What is the SMILES notation for 2,2-difluoro-N'-[(2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboximidamide?
The canonical SMILES for 2,2-difluoro-N'-[(2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboximidamide is COc1ccccc1C/N=C(\N)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2,2-difluoro-N'-[(2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboximidamide?
The InChIKey is GXFRGCVKBLNFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O3/c1-21-12-5-3-2-4-11(12)9-20-15(19)10-6-7-13-14(8-10)23-16(17,18)22-13/h2-8H,9H2,1H3,(H2,19,20).
What are the key properties of 2,2-difluoro-N'-[(2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboximidamide?
2,2-difluoro-N'-[(2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboximidamide has a molecular weight of 320.30 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N'-[(2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboximidamide is sourced from PubChem (CID 20706408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).