3-(2-bromo-4-fluoroanilino)-N'-hydroxypropanimidamide

C9H11BrFN3O — CID 77029787

IUPAC3-(2-bromo-4-fluoroanilino)-N'-hydroxypropanimidamide
SMILESNC(CCNc1ccc(F)cc1Br)=NO
InChIInChI=1S/C9H11BrFN3O/c10-7-5-6(11)1-2-8(7)13-4-3-9(12)14-15/h1-2,5,13,15H,3-4H2,(H2,12,14)
InChIKeyMYOSLHYDBXZEEY-UHFFFAOYSA-N
MW276.11 g/mol
LogP2.14
Rot. Bonds4

About 3-(2-bromo-4-fluoroanilino)-N'-hydroxypropanimidamide

3-(2-bromo-4-fluoroanilino)-N'-hydroxypropanimidamide (PubChem CID 77029787) has the molecular formula C9H11BrFN3O and a molecular weight of 276.11 g/mol. Its IUPAC name is 3-(2-bromo-4-fluoroanilino)-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-(2-bromo-4-fluoroanilino)-N'-hydroxypropanimidamide
PubChem CID77029787
Molecular FormulaC9H11BrFN3O
Molecular Weight276.11 g/mol
Exact Mass275.01
IUPAC Name3-(2-bromo-4-fluoroanilino)-N'-hydroxypropanimidamide
SMILESNC(CCNc1ccc(F)cc1Br)=NO
InChIInChI=1S/C9H11BrFN3O/c10-7-5-6(11)1-2-8(7)13-4-3-9(12)14-15/h1-2,5,13,15H,3-4H2,(H2,12,14)
InChIKeyMYOSLHYDBXZEEY-UHFFFAOYSA-N
XLogP2.14
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.11
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

3-(2-chloro-5-fluoroanilino)-N'-hydroxypropanimidamide
CID 107528793
3-(4-bromo-2,5-difluoroanilino)-N'-hydroxypropanimidamide
CID 107613140
3-(2-bromo-4-fluoroanilino)propanoic acid
CID 28939323
4-(2-chloro-4-fluoroanilino)-N'-hydroxybutanimidamide
CID 77028777
4-(4-fluoro-2-iodoanilino)-N'-hydroxybutanimidamide
CID 79766667
3-(2-fluoro-5-methylanilino)-N'-hydroxypropanimidamide
CID 77029578
5-(4-bromo-2-fluoroanilino)-N'-hydroxypentanimidamide
CID 77026696
3-(2,3-difluoroanilino)-N'-hydroxypropanimidamide
CID 77032102
3-(2-bromo-4-fluorophenoxy)-N'-hydroxypropanimidamide
CID 24694064
3-(2-bromo-4-fluoroanilino)-N'-hydroxy-2-phenylpropanimidamide
CID 77043766
3-(2-bromo-4-fluoroanilino)-N-propan-2-ylpropanamide
CID 62623782
3-(2-bromo-5-methoxyanilino)-N'-hydroxypropanimidamide
CID 77069982

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-fluoroanilino)-N'-hydroxypropanimidamide?
The IUPAC name of 3-(2-bromo-4-fluoroanilino)-N'-hydroxypropanimidamide (CID 77029787) is 3-(2-bromo-4-fluoroanilino)-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-(2-bromo-4-fluoroanilino)-N'-hydroxypropanimidamide?
The canonical SMILES for 3-(2-bromo-4-fluoroanilino)-N'-hydroxypropanimidamide is NC(CCNc1ccc(F)cc1Br)=NO.
What is the InChIKey of 3-(2-bromo-4-fluoroanilino)-N'-hydroxypropanimidamide?
The InChIKey is MYOSLHYDBXZEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrFN3O/c10-7-5-6(11)1-2-8(7)13-4-3-9(12)14-15/h1-2,5,13,15H,3-4H2,(H2,12,14).
What are the key properties of 3-(2-bromo-4-fluoroanilino)-N'-hydroxypropanimidamide?
3-(2-bromo-4-fluoroanilino)-N'-hydroxypropanimidamide has a molecular weight of 276.11 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-fluoroanilino)-N'-hydroxypropanimidamide is sourced from PubChem (CID 77029787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).