3-(4-chloro-2-fluoroanilino)-N'-hydroxybutanimidamide

C10H13ClFN3O — CID 77030728

IUPAC3-(4-chloro-2-fluoroanilino)-N'-hydroxybutanimidamide
SMILESCC(CC(N)=NO)Nc1ccc(Cl)cc1F
InChIInChI=1S/C10H13ClFN3O/c1-6(4-10(13)15-16)14-9-3-2-7(11)5-8(9)12/h2-3,5-6,14,16H,4H2,1H3,(H2,13,15)
InChIKeyOOZWAQWFKQWVRE-UHFFFAOYSA-N
MW245.69 g/mol
LogP2.42
Rot. Bonds4

About 3-(4-chloro-2-fluoroanilino)-N'-hydroxybutanimidamide

3-(4-chloro-2-fluoroanilino)-N'-hydroxybutanimidamide (PubChem CID 77030728) has the molecular formula C10H13ClFN3O and a molecular weight of 245.69 g/mol. Its IUPAC name is 3-(4-chloro-2-fluoroanilino)-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name3-(4-chloro-2-fluoroanilino)-N'-hydroxybutanimidamide
PubChem CID77030728
Molecular FormulaC10H13ClFN3O
Molecular Weight245.69 g/mol
Exact Mass245.07
IUPAC Name3-(4-chloro-2-fluoroanilino)-N'-hydroxybutanimidamide
SMILESCC(CC(N)=NO)Nc1ccc(Cl)cc1F
InChIInChI=1S/C10H13ClFN3O/c1-6(4-10(13)15-16)14-9-3-2-7(11)5-8(9)12/h2-3,5-6,14,16H,4H2,1H3,(H2,13,15)
InChIKeyOOZWAQWFKQWVRE-UHFFFAOYSA-N
XLogP2.42
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.69
LogP ≤ 52.42
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-fluoro-4-methylanilino)-N'-hydroxybutanimidamide
CID 77028768
3-[4-bromo-2-(trifluoromethyl)anilino]-N'-hydroxybutanimidamide
CID 77027358
3-(5-bromo-4-fluoro-2-methylanilino)-N'-hydroxybutanimidamide
CID 107592821
3-(2-bromo-3-chloroanilino)-N'-hydroxybutanimidamide
CID 103480356
3-(2-bromo-5-chloro-4-methylanilino)-N'-hydroxybutanimidamide
CID 104724441
3-(4-chloro-2-fluoroanilino)-2-methylbutan-2-ol
CID 65337978
3-(2-bromoanilino)-N'-hydroxybutanimidamide
CID 77026721
3-(5-bromo-2-methylanilino)-N'-hydroxybutanimidamide
CID 77029430
3-(4-chloro-2-methylanilino)butanethioamide
CID 82085018
3-(3,4-difluoroanilino)-N'-hydroxypentanimidamide
CID 77026244
3-[(2,5-difluorophenyl)sulfonylamino]-N'-hydroxybutanimidamide
CID 76934796
N-(4-chloro-2-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76926138

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluoroanilino)-N'-hydroxybutanimidamide?
The IUPAC name of 3-(4-chloro-2-fluoroanilino)-N'-hydroxybutanimidamide (CID 77030728) is 3-(4-chloro-2-fluoroanilino)-N'-hydroxybutanimidamide.
What is the SMILES notation for 3-(4-chloro-2-fluoroanilino)-N'-hydroxybutanimidamide?
The canonical SMILES for 3-(4-chloro-2-fluoroanilino)-N'-hydroxybutanimidamide is CC(CC(N)=NO)Nc1ccc(Cl)cc1F.
What is the InChIKey of 3-(4-chloro-2-fluoroanilino)-N'-hydroxybutanimidamide?
The InChIKey is OOZWAQWFKQWVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFN3O/c1-6(4-10(13)15-16)14-9-3-2-7(11)5-8(9)12/h2-3,5-6,14,16H,4H2,1H3,(H2,13,15).
What are the key properties of 3-(4-chloro-2-fluoroanilino)-N'-hydroxybutanimidamide?
3-(4-chloro-2-fluoroanilino)-N'-hydroxybutanimidamide has a molecular weight of 245.69 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluoroanilino)-N'-hydroxybutanimidamide is sourced from PubChem (CID 77030728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).