3-(2-chloro-4-fluoroanilino)-N'-hydroxy-2-methylpropanimidamide

C10H13ClFN3O — CID 77027933

IUPAC3-(2-chloro-4-fluoroanilino)-N'-hydroxy-2-methylpropanimidamide
SMILESCC(CNc1ccc(F)cc1Cl)C(N)=NO
InChIInChI=1S/C10H13ClFN3O/c1-6(10(13)15-16)5-14-9-3-2-7(12)4-8(9)11/h2-4,6,14,16H,5H2,1H3,(H2,13,15)
InChIKeyWKCRAYWLDAOSDM-UHFFFAOYSA-N
MW245.69 g/mol
LogP2.27
Rot. Bonds4

About 3-(2-chloro-4-fluoroanilino)-N'-hydroxy-2-methylpropanimidamide

3-(2-chloro-4-fluoroanilino)-N'-hydroxy-2-methylpropanimidamide (PubChem CID 77027933) has the molecular formula C10H13ClFN3O and a molecular weight of 245.69 g/mol. Its IUPAC name is 3-(2-chloro-4-fluoroanilino)-N'-hydroxy-2-methylpropanimidamide.

Molecular Properties

Compound Name3-(2-chloro-4-fluoroanilino)-N'-hydroxy-2-methylpropanimidamide
PubChem CID77027933
Molecular FormulaC10H13ClFN3O
Molecular Weight245.69 g/mol
Exact Mass245.07
IUPAC Name3-(2-chloro-4-fluoroanilino)-N'-hydroxy-2-methylpropanimidamide
SMILESCC(CNc1ccc(F)cc1Cl)C(N)=NO
InChIInChI=1S/C10H13ClFN3O/c1-6(10(13)15-16)5-14-9-3-2-7(12)4-8(9)11/h2-4,6,14,16H,5H2,1H3,(H2,13,15)
InChIKeyWKCRAYWLDAOSDM-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
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-(2,4-difluoroanilino)-N'-hydroxy-2-methylpropanimidamide
CID 77027484
3-(5-fluoro-2-methylanilino)-N'-hydroxy-2-methylpropanimidamide
CID 77029557
3-[(4-fluorophenyl)methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 77025358
4-(2-chloro-4-fluoroanilino)-N'-hydroxybutanimidamide
CID 77028777
2-[(2-chloro-4-fluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77028971
3-(2-chloro-5-fluoroanilino)-2-methylpropanoic acid
CID 107528138
2-[(2-chloro-4-methylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77028556
3-(2-bromo-4-fluoroanilino)-N'-hydroxy-2-phenylpropanimidamide
CID 77043766
3-[(3-fluorophenyl)sulfonylamino]-N'-hydroxy-2-methylpropanimidamide
CID 55102286
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-4-chloro-2,5-difluorobenzamide
CID 82772683
1-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(3-fluorophenyl)urea
CID 76953085
N'-hydroxy-3-(4-iodoanilino)-2-methylpropanimidamide
CID 77030216

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluoroanilino)-N'-hydroxy-2-methylpropanimidamide?
The IUPAC name of 3-(2-chloro-4-fluoroanilino)-N'-hydroxy-2-methylpropanimidamide (CID 77027933) is 3-(2-chloro-4-fluoroanilino)-N'-hydroxy-2-methylpropanimidamide.
What is the SMILES notation for 3-(2-chloro-4-fluoroanilino)-N'-hydroxy-2-methylpropanimidamide?
The canonical SMILES for 3-(2-chloro-4-fluoroanilino)-N'-hydroxy-2-methylpropanimidamide is CC(CNc1ccc(F)cc1Cl)C(N)=NO.
What is the InChIKey of 3-(2-chloro-4-fluoroanilino)-N'-hydroxy-2-methylpropanimidamide?
The InChIKey is WKCRAYWLDAOSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFN3O/c1-6(10(13)15-16)5-14-9-3-2-7(12)4-8(9)11/h2-4,6,14,16H,5H2,1H3,(H2,13,15).
What are the key properties of 3-(2-chloro-4-fluoroanilino)-N'-hydroxy-2-methylpropanimidamide?
3-(2-chloro-4-fluoroanilino)-N'-hydroxy-2-methylpropanimidamide has a molecular weight of 245.69 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluoroanilino)-N'-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 77027933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).