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

C8H13F2N3O3 — CID 139694550

IUPAC2,2-difluoro-N-methyl-2-nitro-N-(oxolan-3-ylmethyl)ethanimidamide
SMILES[H]/N=C(\N(C)CC1CCOC1)C(F)(F)[N+](=O)[O-]
InChIInChI=1S/C8H13F2N3O3/c1-12(4-6-2-3-16-5-6)7(11)8(9,10)13(14)15/h6,11H,2-5H2,1H3/b11-7-
InChIKeyGAHBONHPZGFEFP-XFFZJAGNSA-N
MW237.21 g/mol
LogP0.80
Rot. Bonds4

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

2,2-difluoro-N-methyl-2-nitro-N-(oxolan-3-ylmethyl)ethanimidamide (PubChem CID 139694550) has the molecular formula C8H13F2N3O3 and a molecular weight of 237.21 g/mol. Its IUPAC name is 2,2-difluoro-N-methyl-2-nitro-N-(oxolan-3-ylmethyl)ethanimidamide.

Molecular Properties

Compound Name2,2-difluoro-N-methyl-2-nitro-N-(oxolan-3-ylmethyl)ethanimidamide
PubChem CID139694550
Molecular FormulaC8H13F2N3O3
Molecular Weight237.21 g/mol
Exact Mass237.09
IUPAC Name2,2-difluoro-N-methyl-2-nitro-N-(oxolan-3-ylmethyl)ethanimidamide
SMILES[H]/N=C(\N(C)CC1CCOC1)C(F)(F)[N+](=O)[O-]
InChIInChI=1S/C8H13F2N3O3/c1-12(4-6-2-3-16-5-6)7(11)8(9,10)13(14)15/h6,11H,2-5H2,1H3/b11-7-
InChIKeyGAHBONHPZGFEFP-XFFZJAGNSA-N
XLogP0.80
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 50.80
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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Related Compounds

N-methyl-N-(oxolan-3-ylmethyl)ethanimidamide
CID 130942452
2,2-difluoro-N,N-dimethyl-2-nitro-N'-(oxolan-3-ylmethyl)ethanimidamide
CID 139694578
N-methyl-N-(oxan-3-ylmethyl)ethanimidamide
CID 63707795
N-methyl-N-(oxolan-3-ylmethyl)acetamide
CID 129016783
N-ethyl-2,2-difluoro-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide
CID 139694565
2-amino-3,3,3-trifluoro-N,2-dimethyl-N-(oxan-3-ylmethyl)propanamide
CID 79812018
1,3-dimethyl-1-[[(3S)-oxolan-3-yl]methyl]urea
CID 163816588
N-methyl-N-(oxolan-3-ylmethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119814558
N,N-dimethyl-2-(oxolan-3-yl)ethanimidamide
CID 103988079
N,2-dimethyl-N-(oxan-3-ylmethyl)propanimidamide
CID 63707794
N-methyl-N-(oxan-3-ylmethyl)cyclohexanecarboximidamide
CID 63707933
2-amino-N-methyl-N-(oxolan-3-ylmethyl)pentanamide;hydrochloride
CID 119341303

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-methyl-2-nitro-N-(oxolan-3-ylmethyl)ethanimidamide?
The IUPAC name of 2,2-difluoro-N-methyl-2-nitro-N-(oxolan-3-ylmethyl)ethanimidamide (CID 139694550) is 2,2-difluoro-N-methyl-2-nitro-N-(oxolan-3-ylmethyl)ethanimidamide.
What is the SMILES notation for 2,2-difluoro-N-methyl-2-nitro-N-(oxolan-3-ylmethyl)ethanimidamide?
The canonical SMILES for 2,2-difluoro-N-methyl-2-nitro-N-(oxolan-3-ylmethyl)ethanimidamide is [H]/N=C(\N(C)CC1CCOC1)C(F)(F)[N+](=O)[O-].
What is the InChIKey of 2,2-difluoro-N-methyl-2-nitro-N-(oxolan-3-ylmethyl)ethanimidamide?
The InChIKey is GAHBONHPZGFEFP-XFFZJAGNSA-N. The full InChI is InChI=1S/C8H13F2N3O3/c1-12(4-6-2-3-16-5-6)7(11)8(9,10)13(14)15/h6,11H,2-5H2,1H3/b11-7-.
What are the key properties of 2,2-difluoro-N-methyl-2-nitro-N-(oxolan-3-ylmethyl)ethanimidamide?
2,2-difluoro-N-methyl-2-nitro-N-(oxolan-3-ylmethyl)ethanimidamide has a molecular weight of 237.21 g/mol, XLogP of 0.80, 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-methyl-2-nitro-N-(oxolan-3-ylmethyl)ethanimidamide is sourced from PubChem (CID 139694550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).