trans-(1S,2S)-2-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-N-iminocyclopropane-1-carboximidamide

C12H9F2N3O3 — CID 126593249

IUPACtrans-(1S,2S)-2-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-N-iminocyclopropane-1-carboximidamide
SMILES[H]/N=C(\N=N\[H])[C@H]1C[C@@H]1C(=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H9F2N3O3/c13-12(14)19-8-2-1-5(3-9(8)20-12)10(18)6-4-7(6)11(15)17-16/h1-3,6-7,15-16H,4H2/b15-11-,17-16+/t6-,7-/m0/s1
InChIKeyNEEQVJPJMUFLGO-BIZMJPHVSA-N
MW281.22 g/mol
LogP2.84
Rot. Bonds3

About trans-(1S,2S)-2-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-N-iminocyclopropane-1-carboximidamide

trans-(1S,2S)-2-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-N-iminocyclopropane-1-carboximidamide (PubChem CID 126593249) has the molecular formula C12H9F2N3O3 and a molecular weight of 281.22 g/mol. Its IUPAC name is trans-(1S,2S)-2-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-N-iminocyclopropane-1-carboximidamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-N-iminocyclopropane-1-carboximidamide
PubChem CID126593249
Molecular FormulaC12H9F2N3O3
Molecular Weight281.22 g/mol
Exact Mass281.06
IUPAC Nametrans-(1S,2S)-2-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-N-iminocyclopropane-1-carboximidamide
SMILES[H]/N=C(\N=N\[H])[C@H]1C[C@@H]1C(=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H9F2N3O3/c13-12(14)19-8-2-1-5(3-9(8)20-12)10(18)6-4-7(6)11(15)17-16/h1-3,6-7,15-16H,4H2/b15-11-,17-16+/t6-,7-/m0/s1
InChIKeyNEEQVJPJMUFLGO-BIZMJPHVSA-N
XLogP2.84
TPSA95.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3-aminocyclobutyl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone
CID 116998293
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117331845
5-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione;methane
CID 158592290
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetamide
CID 116998331
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylic acid
CID 144816963
2-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropan-1-one
CID 116998271
N-(8-azabicyclo[3.2.1]octan-3-yl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 140823182
4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoic acid
CID 116998299
methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylate
CID 123193611
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone
CID 171948821
[2-(4-bromophenyl)cyclopropyl]-[4-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone
CID 170157411
2,2-difluoro-N-(2-oxothiolan-3-yl)-1,3-benzodioxole-5-carboxamide
CID 74226075

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-N-iminocyclopropane-1-carboximidamide?
The IUPAC name of trans-(1S,2S)-2-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-N-iminocyclopropane-1-carboximidamide (CID 126593249) is trans-(1S,2S)-2-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-N-iminocyclopropane-1-carboximidamide.
What is the SMILES notation for trans-(1S,2S)-2-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-N-iminocyclopropane-1-carboximidamide?
The canonical SMILES for trans-(1S,2S)-2-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-N-iminocyclopropane-1-carboximidamide is [H]/N=C(\N=N\[H])[C@H]1C[C@@H]1C(=O)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of trans-(1S,2S)-2-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-N-iminocyclopropane-1-carboximidamide?
The InChIKey is NEEQVJPJMUFLGO-BIZMJPHVSA-N. The full InChI is InChI=1S/C12H9F2N3O3/c13-12(14)19-8-2-1-5(3-9(8)20-12)10(18)6-4-7(6)11(15)17-16/h1-3,6-7,15-16H,4H2/b15-11-,17-16+/t6-,7-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-N-iminocyclopropane-1-carboximidamide?
trans-(1S,2S)-2-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-N-iminocyclopropane-1-carboximidamide has a molecular weight of 281.22 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-N-iminocyclopropane-1-carboximidamide is sourced from PubChem (CID 126593249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).