5-(3-bromo-4-fluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide

C13H19BrFN3O — CID 104779738

IUPAC5-(3-bromo-4-fluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
SMILESCC(C)(CCCNc1ccc(F)c(Br)c1)/C(N)=N/O
InChIInChI=1S/C13H19BrFN3O/c1-13(2,12(16)18-19)6-3-7-17-9-4-5-11(15)10(14)8-9/h4-5,8,17,19H,3,6-7H2,1-2H3,(H2,16,18)
InChIKeyYPSXKGIPSLZBGC-UHFFFAOYSA-N
MW332.22 g/mol
LogP3.55
Rot. Bonds6

About 5-(3-bromo-4-fluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide

5-(3-bromo-4-fluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide (PubChem CID 104779738) has the molecular formula C13H19BrFN3O and a molecular weight of 332.22 g/mol. Its IUPAC name is 5-(3-bromo-4-fluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide.

Molecular Properties

Compound Name5-(3-bromo-4-fluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
PubChem CID104779738
Molecular FormulaC13H19BrFN3O
Molecular Weight332.22 g/mol
Exact Mass331.07
IUPAC Name5-(3-bromo-4-fluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
SMILESCC(C)(CCCNc1ccc(F)c(Br)c1)/C(N)=N/O
InChIInChI=1S/C13H19BrFN3O/c1-13(2,12(16)18-19)6-3-7-17-9-4-5-11(15)10(14)8-9/h4-5,8,17,19H,3,6-7H2,1-2H3,(H2,16,18)
InChIKeyYPSXKGIPSLZBGC-UHFFFAOYSA-N
XLogP3.55
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 53.55
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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Related Compounds

5-(4-fluoro-3-methylanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063562
5-(3,4-dimethylanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063963
5-(2-bromo-4,6-difluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063638
6-(3-fluoro-4-methylanilino)-N'-hydroxy-2,2-dimethylhexanimidamide
CID 106711027
4-(4-bromo-3-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062127
5-(2,4-difluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063764
N'-hydroxy-2,2-dimethyl-6-(4-methylsulfanylanilino)hexanimidamide
CID 106710965
N'-hydroxy-5-(3-methoxyanilino)-2,2-dimethylpentanimidamide
CID 77063510
5-(3-ethylanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063928
5-(3-chloro-4-methoxyanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063921
N'-hydroxy-2,2-dimethyl-6-(2,4,5-trifluoroanilino)hexanimidamide
CID 106711134
6-(2-bromo-5-methylanilino)-N'-hydroxy-2,2-dimethylhexanimidamide
CID 106711517

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-fluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide?
The IUPAC name of 5-(3-bromo-4-fluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide (CID 104779738) is 5-(3-bromo-4-fluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide.
What is the SMILES notation for 5-(3-bromo-4-fluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide?
The canonical SMILES for 5-(3-bromo-4-fluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide is CC(C)(CCCNc1ccc(F)c(Br)c1)/C(N)=N/O.
What is the InChIKey of 5-(3-bromo-4-fluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide?
The InChIKey is YPSXKGIPSLZBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN3O/c1-13(2,12(16)18-19)6-3-7-17-9-4-5-11(15)10(14)8-9/h4-5,8,17,19H,3,6-7H2,1-2H3,(H2,16,18).
What are the key properties of 5-(3-bromo-4-fluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide?
5-(3-bromo-4-fluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide has a molecular weight of 332.22 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-fluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide is sourced from PubChem (CID 104779738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).