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

C17H16F2N2O2 — CID 20706449

IUPACN'-[(3,5-dimethylphenyl)methyl]-2,2-difluoro-1,3-benzodioxole-5-carboximidamide
SMILESCc1cc(C)cc(C/N=C(\N)c2ccc3c(c2)OC(F)(F)O3)c1
InChIInChI=1S/C17H16F2N2O2/c1-10-5-11(2)7-12(6-10)9-21-16(20)13-3-4-14-15(8-13)23-17(18,19)22-14/h3-8H,9H2,1-2H3,(H2,20,21)
InChIKeyOYPUVABMWYZDMU-UHFFFAOYSA-N
MW318.32 g/mol
LogP3.53
Rot. Bonds3

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

N'-[(3,5-dimethylphenyl)methyl]-2,2-difluoro-1,3-benzodioxole-5-carboximidamide (PubChem CID 20706449) has the molecular formula C17H16F2N2O2 and a molecular weight of 318.32 g/mol. Its IUPAC name is N'-[(3,5-dimethylphenyl)methyl]-2,2-difluoro-1,3-benzodioxole-5-carboximidamide.

Molecular Properties

Compound NameN'-[(3,5-dimethylphenyl)methyl]-2,2-difluoro-1,3-benzodioxole-5-carboximidamide
PubChem CID20706449
Molecular FormulaC17H16F2N2O2
Molecular Weight318.32 g/mol
Exact Mass318.12
IUPAC NameN'-[(3,5-dimethylphenyl)methyl]-2,2-difluoro-1,3-benzodioxole-5-carboximidamide
SMILESCc1cc(C)cc(C/N=C(\N)c2ccc3c(c2)OC(F)(F)O3)c1
InChIInChI=1S/C17H16F2N2O2/c1-10-5-11(2)7-12(6-10)9-21-16(20)13-3-4-14-15(8-13)23-17(18,19)22-14/h3-8H,9H2,1-2H3,(H2,20,21)
InChIKeyOYPUVABMWYZDMU-UHFFFAOYSA-N
XLogP3.53
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-(3-Methoxy-benzyl)-4-trifluoromethoxy-benzamidine
CID 9862028
N-(3,5-Dimethyl-benzyl)-4-trifluoromethoxy-benzamidine
CID 9927159
N'-[(2,3-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenecarboximidamide
CID 17751181
N-(1,3-Benzodioxol-5-ylmethyl)guanidine
CID 28410
N'-[12-[[amino-(3,4-dimethoxyphenyl)methylidene]amino]dodecyl]-3,4-dimethoxybenzenecarboximidamide;dihydrochloride
CID 52941267
N'-[12-[[amino(1,3-benzodioxol-5-yl)methylidene]amino]dodecyl]-1,3-benzodioxole-5-carboximidamide;dihydrochloride
CID 52946412
N'-(1,3-benzodioxol-5-ylmethyl)ethanimidamide;hydrochloride
CID 52948091
N'-(1,3-benzodioxol-5-ylmethyl)-4-(trifluoromethoxy)benzenecarboximidamide
CID 76328667
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride
CID 145956523
4-(trifluoromethoxy)-N'-[(3,4,5-trimethoxyphenyl)methyl]benzenecarboximidamide
CID 76325103
4-[(4-Carbamimidoyl-2-methoxyphenoxy)methoxy]-3-methoxybenzenecarboximidamide
CID 44362310
N-Benzylidene-3,4-(methylenedioxy)benzylamine
CID 4151682

Frequently Asked Questions

What is the IUPAC name of N'-[(3,5-dimethylphenyl)methyl]-2,2-difluoro-1,3-benzodioxole-5-carboximidamide?
The IUPAC name of N'-[(3,5-dimethylphenyl)methyl]-2,2-difluoro-1,3-benzodioxole-5-carboximidamide (CID 20706449) is N'-[(3,5-dimethylphenyl)methyl]-2,2-difluoro-1,3-benzodioxole-5-carboximidamide.
What is the SMILES notation for N'-[(3,5-dimethylphenyl)methyl]-2,2-difluoro-1,3-benzodioxole-5-carboximidamide?
The canonical SMILES for N'-[(3,5-dimethylphenyl)methyl]-2,2-difluoro-1,3-benzodioxole-5-carboximidamide is Cc1cc(C)cc(C/N=C(\N)c2ccc3c(c2)OC(F)(F)O3)c1.
What is the InChIKey of N'-[(3,5-dimethylphenyl)methyl]-2,2-difluoro-1,3-benzodioxole-5-carboximidamide?
The InChIKey is OYPUVABMWYZDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O2/c1-10-5-11(2)7-12(6-10)9-21-16(20)13-3-4-14-15(8-13)23-17(18,19)22-14/h3-8H,9H2,1-2H3,(H2,20,21).
What are the key properties of N'-[(3,5-dimethylphenyl)methyl]-2,2-difluoro-1,3-benzodioxole-5-carboximidamide?
N'-[(3,5-dimethylphenyl)methyl]-2,2-difluoro-1,3-benzodioxole-5-carboximidamide has a molecular weight of 318.32 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3,5-dimethylphenyl)methyl]-2,2-difluoro-1,3-benzodioxole-5-carboximidamide is sourced from PubChem (CID 20706449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).