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

C10H13ClFN3O — CID 77028777

IUPAC4-(2-chloro-4-fluoroanilino)-N'-hydroxybutanimidamide
SMILESNC(CCCNc1ccc(F)cc1Cl)=NO
InChIInChI=1S/C10H13ClFN3O/c11-8-6-7(12)3-4-9(8)14-5-1-2-10(13)15-16/h3-4,6,14,16H,1-2,5H2,(H2,13,15)
InChIKeySYBSPNYLMHCNRH-UHFFFAOYSA-N
MW245.68 g/mol
LogP2.42
Rot. Bonds5

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

4-(2-chloro-4-fluoroanilino)-N'-hydroxybutanimidamide (PubChem CID 77028777) has the molecular formula C10H13ClFN3O and a molecular weight of 245.68 g/mol. Its IUPAC name is 4-(2-chloro-4-fluoroanilino)-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name4-(2-chloro-4-fluoroanilino)-N'-hydroxybutanimidamide
PubChem CID77028777
Molecular FormulaC10H13ClFN3O
Molecular Weight245.68 g/mol
Exact Mass245.07
IUPAC Name4-(2-chloro-4-fluoroanilino)-N'-hydroxybutanimidamide
SMILESNC(CCCNc1ccc(F)cc1Cl)=NO
InChIInChI=1S/C10H13ClFN3O/c11-8-6-7(12)3-4-9(8)14-5-1-2-10(13)15-16/h3-4,6,14,16H,1-2,5H2,(H2,13,15)
InChIKeySYBSPNYLMHCNRH-UHFFFAOYSA-N
XLogP2.42
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 52.42
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

4-(4-fluoro-2-iodoanilino)-N'-hydroxybutanimidamide
CID 79766667
3-(2-chloro-5-fluoroanilino)-N'-hydroxypropanimidamide
CID 107528793
4-(2-chloro-4-fluoroanilino)butanoic acid
CID 18072403
methyl 4-(2-chloro-4-fluoroanilino)butanoate
CID 43377980
3-(2-bromo-4-fluoroanilino)-N'-hydroxypropanimidamide
CID 77029787
4-(4-bromo-2-methylanilino)-N'-hydroxybutanimidamide
CID 77026809
5-(4-bromo-2-fluoroanilino)-N'-hydroxypentanimidamide
CID 77026696
5-(3,4-dichloroanilino)-N'-hydroxypentanimidamide
CID 77026091
3-(2-chloro-4-fluoroanilino)-N'-hydroxy-2-methylpropanimidamide
CID 77027933
5-(2-chloro-5-iodoanilino)-N'-hydroxypentanimidamide
CID 114260347
2-[(2-chloro-4-fluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77028971
4-(2-chloro-5-fluoroanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 107528785

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluoroanilino)-N'-hydroxybutanimidamide?
The IUPAC name of 4-(2-chloro-4-fluoroanilino)-N'-hydroxybutanimidamide (CID 77028777) is 4-(2-chloro-4-fluoroanilino)-N'-hydroxybutanimidamide.
What is the SMILES notation for 4-(2-chloro-4-fluoroanilino)-N'-hydroxybutanimidamide?
The canonical SMILES for 4-(2-chloro-4-fluoroanilino)-N'-hydroxybutanimidamide is NC(CCCNc1ccc(F)cc1Cl)=NO.
What is the InChIKey of 4-(2-chloro-4-fluoroanilino)-N'-hydroxybutanimidamide?
The InChIKey is SYBSPNYLMHCNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFN3O/c11-8-6-7(12)3-4-9(8)14-5-1-2-10(13)15-16/h3-4,6,14,16H,1-2,5H2,(H2,13,15).
What are the key properties of 4-(2-chloro-4-fluoroanilino)-N'-hydroxybutanimidamide?
4-(2-chloro-4-fluoroanilino)-N'-hydroxybutanimidamide has a molecular weight of 245.68 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluoroanilino)-N'-hydroxybutanimidamide is sourced from PubChem (CID 77028777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).