N-ethyl-2,2-difluoro-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide

C10H17F2N3O3 — CID 139694565

IUPACN-ethyl-2,2-difluoro-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide
SMILES[H]/N=C(\N(CC)CC1COC(C)C1)C(F)(F)[N+](=O)[O-]
InChIInChI=1S/C10H17F2N3O3/c1-3-14(5-8-4-7(2)18-6-8)9(13)10(11,12)15(16)17/h7-8,13H,3-6H2,1-2H3/b13-9-
InChIKeyQOBCFTUTSFMYGX-LCYFTJDESA-N
MW265.26 g/mol
LogP1.58
Rot. Bonds5

About N-ethyl-2,2-difluoro-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide

N-ethyl-2,2-difluoro-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide (PubChem CID 139694565) has the molecular formula C10H17F2N3O3 and a molecular weight of 265.26 g/mol. Its IUPAC name is N-ethyl-2,2-difluoro-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide.

Molecular Properties

Compound NameN-ethyl-2,2-difluoro-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide
PubChem CID139694565
Molecular FormulaC10H17F2N3O3
Molecular Weight265.26 g/mol
Exact Mass265.12
IUPAC NameN-ethyl-2,2-difluoro-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide
SMILES[H]/N=C(\N(CC)CC1COC(C)C1)C(F)(F)[N+](=O)[O-]
InChIInChI=1S/C10H17F2N3O3/c1-3-14(5-8-4-7(2)18-6-8)9(13)10(11,12)15(16)17/h7-8,13H,3-6H2,1-2H3/b13-9-
InChIKeyQOBCFTUTSFMYGX-LCYFTJDESA-N
XLogP1.58
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.58
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'}, {'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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2-difluoro-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide?
The IUPAC name of N-ethyl-2,2-difluoro-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide (CID 139694565) is N-ethyl-2,2-difluoro-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide.
What is the SMILES notation for N-ethyl-2,2-difluoro-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide?
The canonical SMILES for N-ethyl-2,2-difluoro-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide is [H]/N=C(\N(CC)CC1COC(C)C1)C(F)(F)[N+](=O)[O-].
What is the InChIKey of N-ethyl-2,2-difluoro-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide?
The InChIKey is QOBCFTUTSFMYGX-LCYFTJDESA-N. The full InChI is InChI=1S/C10H17F2N3O3/c1-3-14(5-8-4-7(2)18-6-8)9(13)10(11,12)15(16)17/h7-8,13H,3-6H2,1-2H3/b13-9-.
What are the key properties of N-ethyl-2,2-difluoro-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide?
N-ethyl-2,2-difluoro-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide has a molecular weight of 265.26 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2-difluoro-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide is sourced from PubChem (CID 139694565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).