5-(2-bromo-4,6-difluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide

C13H18BrF2N3O — CID 77063638

IUPAC5-(2-bromo-4,6-difluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
SMILESCC(C)(CCCNc1c(F)cc(F)cc1Br)C(N)=NO
InChIInChI=1S/C13H18BrF2N3O/c1-13(2,12(17)19-20)4-3-5-18-11-9(14)6-8(15)7-10(11)16/h6-7,18,20H,3-5H2,1-2H3,(H2,17,19)
InChIKeyLNYFKKQNYGKJJS-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.69
Rot. Bonds6

About 5-(2-bromo-4,6-difluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide

5-(2-bromo-4,6-difluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide (PubChem CID 77063638) has the molecular formula C13H18BrF2N3O and a molecular weight of 350.21 g/mol. Its IUPAC name is 5-(2-bromo-4,6-difluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide.

Molecular Properties

Compound Name5-(2-bromo-4,6-difluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
PubChem CID77063638
Molecular FormulaC13H18BrF2N3O
Molecular Weight350.21 g/mol
Exact Mass349.06
IUPAC Name5-(2-bromo-4,6-difluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
SMILESCC(C)(CCCNc1c(F)cc(F)cc1Br)C(N)=NO
InChIInChI=1S/C13H18BrF2N3O/c1-13(2,12(17)19-20)4-3-5-18-11-9(14)6-8(15)7-10(11)16/h6-7,18,20H,3-5H2,1-2H3,(H2,17,19)
InChIKeyLNYFKKQNYGKJJS-UHFFFAOYSA-N
XLogP3.69
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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': 'oxime_1', '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 5-(2-bromo-4,6-difluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide?
The IUPAC name of 5-(2-bromo-4,6-difluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide (CID 77063638) is 5-(2-bromo-4,6-difluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide.
What is the SMILES notation for 5-(2-bromo-4,6-difluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide?
The canonical SMILES for 5-(2-bromo-4,6-difluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide is CC(C)(CCCNc1c(F)cc(F)cc1Br)C(N)=NO.
What is the InChIKey of 5-(2-bromo-4,6-difluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide?
The InChIKey is LNYFKKQNYGKJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2N3O/c1-13(2,12(17)19-20)4-3-5-18-11-9(14)6-8(15)7-10(11)16/h6-7,18,20H,3-5H2,1-2H3,(H2,17,19).
What are the key properties of 5-(2-bromo-4,6-difluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide?
5-(2-bromo-4,6-difluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide has a molecular weight of 350.21 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-4,6-difluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide is sourced from PubChem (CID 77063638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).