5-(2,5-difluoro-4-nitrophenoxy)-2,2-dimethylpentanimidamide

C13H17F2N3O3 — CID 65258662

IUPAC5-(2,5-difluoro-4-nitrophenoxy)-2,2-dimethylpentanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCCOc1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H17F2N3O3/c1-13(2,12(16)17)4-3-5-21-11-7-8(14)10(18(19)20)6-9(11)15/h6-7H,3-5H2,1-2H3,(H3,16,17)
InChIKeyZDYAVHZMTLPVDF-UHFFFAOYSA-N
MW301.29 g/mol
LogP2.99
Rot. Bonds7

About 5-(2,5-difluoro-4-nitrophenoxy)-2,2-dimethylpentanimidamide

5-(2,5-difluoro-4-nitrophenoxy)-2,2-dimethylpentanimidamide (PubChem CID 65258662) has the molecular formula C13H17F2N3O3 and a molecular weight of 301.29 g/mol. Its IUPAC name is 5-(2,5-difluoro-4-nitrophenoxy)-2,2-dimethylpentanimidamide.

Molecular Properties

Compound Name5-(2,5-difluoro-4-nitrophenoxy)-2,2-dimethylpentanimidamide
PubChem CID65258662
Molecular FormulaC13H17F2N3O3
Molecular Weight301.29 g/mol
Exact Mass301.12
IUPAC Name5-(2,5-difluoro-4-nitrophenoxy)-2,2-dimethylpentanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCCOc1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H17F2N3O3/c1-13(2,12(16)17)4-3-5-21-11-7-8(14)10(18(19)20)6-9(11)15/h6-7H,3-5H2,1-2H3,(H3,16,17)
InChIKeyZDYAVHZMTLPVDF-UHFFFAOYSA-N
XLogP2.99
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
4-(5-fluoro-2-nitrophenoxy)-2,2-dimethylbutanimidamide
CID 65251842
6-(2-fluoro-6-nitrophenoxy)-2,2-dimethylhexanimidamide
CID 106712487
6-(4-bromo-2-nitrophenoxy)-2,2-dimethylhexanimidamide
CID 106712456
3-(2,5-difluoro-4-nitrophenoxy)propan-1-ol
CID 63597608
5-(2-fluorophenoxy)-2,2-dimethylpentanimidamide
CID 65258590
1-(3-chloropropoxy)-2,5-difluoro-4-nitrobenzene
CID 63599005
2-[(2,5-difluoro-4-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide
CID 103371050
2-(2,5-difluoro-4-nitrophenoxy)butanimidamide
CID 55217610
2,2-dimethyl-6-(3-nitrophenoxy)hexanimidamide
CID 106712403
3-(2,5-difluoro-4-nitrophenoxy)-N'-hydroxypropanimidamide
CID 77002379
1-but-3-ynoxy-2,5-difluoro-4-nitrobenzene
CID 63655228

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-difluoro-4-nitrophenoxy)-2,2-dimethylpentanimidamide?
The IUPAC name of 5-(2,5-difluoro-4-nitrophenoxy)-2,2-dimethylpentanimidamide (CID 65258662) is 5-(2,5-difluoro-4-nitrophenoxy)-2,2-dimethylpentanimidamide.
What is the SMILES notation for 5-(2,5-difluoro-4-nitrophenoxy)-2,2-dimethylpentanimidamide?
The canonical SMILES for 5-(2,5-difluoro-4-nitrophenoxy)-2,2-dimethylpentanimidamide is [H]/N=C(\N)C(C)(C)CCCOc1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of 5-(2,5-difluoro-4-nitrophenoxy)-2,2-dimethylpentanimidamide?
The InChIKey is ZDYAVHZMTLPVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O3/c1-13(2,12(16)17)4-3-5-21-11-7-8(14)10(18(19)20)6-9(11)15/h6-7H,3-5H2,1-2H3,(H3,16,17).
What are the key properties of 5-(2,5-difluoro-4-nitrophenoxy)-2,2-dimethylpentanimidamide?
5-(2,5-difluoro-4-nitrophenoxy)-2,2-dimethylpentanimidamide has a molecular weight of 301.29 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-difluoro-4-nitrophenoxy)-2,2-dimethylpentanimidamide is sourced from PubChem (CID 65258662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).