2,2-difluoro-N,N-dimethyl-2-nitro-N'-(oxolan-3-ylmethyl)ethanimidamide

C9H15F2N3O3 — CID 139694578

IUPAC2,2-difluoro-N,N-dimethyl-2-nitro-N'-(oxolan-3-ylmethyl)ethanimidamide
SMILESCN(C)/C(=N\CC1CCOC1)C(F)(F)[N+](=O)[O-]
InChIInChI=1S/C9H15F2N3O3/c1-13(2)8(9(10,11)14(15)16)12-5-7-3-4-17-6-7/h7H,3-6H2,1-2H3/b12-8-
InChIKeyVVKNQTXUFIRDMB-WQLSENKSSA-N
MW251.23 g/mol
LogP0.85
Rot. Bonds4

About 2,2-difluoro-N,N-dimethyl-2-nitro-N'-(oxolan-3-ylmethyl)ethanimidamide

2,2-difluoro-N,N-dimethyl-2-nitro-N'-(oxolan-3-ylmethyl)ethanimidamide (PubChem CID 139694578) has the molecular formula C9H15F2N3O3 and a molecular weight of 251.23 g/mol. Its IUPAC name is 2,2-difluoro-N,N-dimethyl-2-nitro-N'-(oxolan-3-ylmethyl)ethanimidamide.

Molecular Properties

Compound Name2,2-difluoro-N,N-dimethyl-2-nitro-N'-(oxolan-3-ylmethyl)ethanimidamide
PubChem CID139694578
Molecular FormulaC9H15F2N3O3
Molecular Weight251.23 g/mol
Exact Mass251.11
IUPAC Name2,2-difluoro-N,N-dimethyl-2-nitro-N'-(oxolan-3-ylmethyl)ethanimidamide
SMILESCN(C)/C(=N\CC1CCOC1)C(F)(F)[N+](=O)[O-]
InChIInChI=1S/C9H15F2N3O3/c1-13(2)8(9(10,11)14(15)16)12-5-7-3-4-17-6-7/h7H,3-6H2,1-2H3/b12-8-
InChIKeyVVKNQTXUFIRDMB-WQLSENKSSA-N
XLogP0.85
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoro-N-methyl-2-nitro-N-(oxolan-3-ylmethyl)ethanimidamide
CID 139694550
1-methoxy-3-nitro-2-(oxolan-3-ylmethyl)guanidine
CID 15278156
N,N-dimethyl-2-nitroimino-3-(oxolan-3-ylmethyl)-1,3-diazinane-1-carboxamide
CID 139678421
1-methylsulfanyl-2-nitro-N-[2-(oxolan-3-yl)ethyl]ethenamine
CID 67621511
N-[1-(oxolan-3-yl)pentan-3-ylidene]nitramide
CID 58031194
(3S)-3-(isocyanatomethyl)oxolane
CID 95014450
1-methyl-4-nitro-5-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)pyrazole
CID 170591706
N-methyl-N-(oxolan-3-ylmethyl)acetamide
CID 129016783
2,2-difluoro-3-(oxolan-3-yl)propanoic acid
CID 105438514
1-N-ethyl-2-nitro-1-N'-(oxolan-3-ylmethyl)ethene-1,1-diamine
CID 67620460
2-nitro-1-(oxolan-3-ylmethyl)guanidine
CID 137133190
methyl N-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate
CID 139702738

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N,N-dimethyl-2-nitro-N'-(oxolan-3-ylmethyl)ethanimidamide?
The IUPAC name of 2,2-difluoro-N,N-dimethyl-2-nitro-N'-(oxolan-3-ylmethyl)ethanimidamide (CID 139694578) is 2,2-difluoro-N,N-dimethyl-2-nitro-N'-(oxolan-3-ylmethyl)ethanimidamide.
What is the SMILES notation for 2,2-difluoro-N,N-dimethyl-2-nitro-N'-(oxolan-3-ylmethyl)ethanimidamide?
The canonical SMILES for 2,2-difluoro-N,N-dimethyl-2-nitro-N'-(oxolan-3-ylmethyl)ethanimidamide is CN(C)/C(=N\CC1CCOC1)C(F)(F)[N+](=O)[O-].
What is the InChIKey of 2,2-difluoro-N,N-dimethyl-2-nitro-N'-(oxolan-3-ylmethyl)ethanimidamide?
The InChIKey is VVKNQTXUFIRDMB-WQLSENKSSA-N. The full InChI is InChI=1S/C9H15F2N3O3/c1-13(2)8(9(10,11)14(15)16)12-5-7-3-4-17-6-7/h7H,3-6H2,1-2H3/b12-8-.
What are the key properties of 2,2-difluoro-N,N-dimethyl-2-nitro-N'-(oxolan-3-ylmethyl)ethanimidamide?
2,2-difluoro-N,N-dimethyl-2-nitro-N'-(oxolan-3-ylmethyl)ethanimidamide has a molecular weight of 251.23 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N,N-dimethyl-2-nitro-N'-(oxolan-3-ylmethyl)ethanimidamide is sourced from PubChem (CID 139694578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).