4-(5-fluoro-2-nitrophenoxy)-2,2-dimethylbutanimidamide

C12H16FN3O3 — CID 65251842

IUPAC4-(5-fluoro-2-nitrophenoxy)-2,2-dimethylbutanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCOc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16FN3O3/c1-12(2,11(14)15)5-6-19-10-7-8(13)3-4-9(10)16(17)18/h3-4,7H,5-6H2,1-2H3,(H3,14,15)
InChIKeyPVUQOYRNVNQFJN-UHFFFAOYSA-N
MW269.28 g/mol
LogP2.46
Rot. Bonds6

About 4-(5-fluoro-2-nitrophenoxy)-2,2-dimethylbutanimidamide

4-(5-fluoro-2-nitrophenoxy)-2,2-dimethylbutanimidamide (PubChem CID 65251842) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is 4-(5-fluoro-2-nitrophenoxy)-2,2-dimethylbutanimidamide.

Molecular Properties

Compound Name4-(5-fluoro-2-nitrophenoxy)-2,2-dimethylbutanimidamide
PubChem CID65251842
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name4-(5-fluoro-2-nitrophenoxy)-2,2-dimethylbutanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCOc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16FN3O3/c1-12(2,11(14)15)5-6-19-10-7-8(13)3-4-9(10)16(17)18/h3-4,7H,5-6H2,1-2H3,(H3,14,15)
InChIKeyPVUQOYRNVNQFJN-UHFFFAOYSA-N
XLogP2.46
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 52.46
H-Bond Donors ≤ 52
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-5-(5-methyl-2-nitrophenoxy)pentanimidamide
CID 65258216
5-(2,5-difluoro-4-nitrophenoxy)-2,2-dimethylpentanimidamide
CID 65258662
4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
CID 7533666
4-(2,4-dimethyl-6-nitrophenoxy)-2,2-dimethylbutanimidamide
CID 65251788
6-(4-bromo-2-nitrophenoxy)-2,2-dimethylhexanimidamide
CID 106712456
3,3,3-trifluoro-2-[(5-fluoro-2-nitrophenoxy)methyl]propanimidamide
CID 103371013
1-(5-fluoro-2-nitrophenoxy)-2-methylpropan-2-ol
CID 60879350
6-(2-fluoro-6-nitrophenoxy)-2,2-dimethylhexanimidamide
CID 106712487
4-(5-fluoro-2-nitrophenoxy)butanehydrazide
CID 55212419
4-fluoro-2-[2-(2-methylphenoxy)ethoxy]-1-nitrobenzene
CID 112787536
2-(4-bromobutoxy)-4-fluoro-1-nitrobenzene
CID 43165171
5-(2-fluorophenoxy)-2,2-dimethylpentanimidamide
CID 65258590

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-nitrophenoxy)-2,2-dimethylbutanimidamide?
The IUPAC name of 4-(5-fluoro-2-nitrophenoxy)-2,2-dimethylbutanimidamide (CID 65251842) is 4-(5-fluoro-2-nitrophenoxy)-2,2-dimethylbutanimidamide.
What is the SMILES notation for 4-(5-fluoro-2-nitrophenoxy)-2,2-dimethylbutanimidamide?
The canonical SMILES for 4-(5-fluoro-2-nitrophenoxy)-2,2-dimethylbutanimidamide is [H]/N=C(\N)C(C)(C)CCOc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(5-fluoro-2-nitrophenoxy)-2,2-dimethylbutanimidamide?
The InChIKey is PVUQOYRNVNQFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3/c1-12(2,11(14)15)5-6-19-10-7-8(13)3-4-9(10)16(17)18/h3-4,7H,5-6H2,1-2H3,(H3,14,15).
What are the key properties of 4-(5-fluoro-2-nitrophenoxy)-2,2-dimethylbutanimidamide?
4-(5-fluoro-2-nitrophenoxy)-2,2-dimethylbutanimidamide has a molecular weight of 269.28 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-nitrophenoxy)-2,2-dimethylbutanimidamide is sourced from PubChem (CID 65251842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).