4-[(2,5-difluorophenyl)methylamino]-N'-hydroxybutanimidamide

C11H15F2N3O — CID 77028287

IUPAC4-[(2,5-difluorophenyl)methylamino]-N'-hydroxybutanimidamide
SMILESNC(CCCNCc1cc(F)ccc1F)=NO
InChIInChI=1S/C11H15F2N3O/c12-9-3-4-10(13)8(6-9)7-15-5-1-2-11(14)16-17/h3-4,6,15,17H,1-2,5,7H2,(H2,14,16)
InChIKeyXBCDEFUQAPZPIP-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.58
Rot. Bonds6

About 4-[(2,5-difluorophenyl)methylamino]-N'-hydroxybutanimidamide

4-[(2,5-difluorophenyl)methylamino]-N'-hydroxybutanimidamide (PubChem CID 77028287) has the molecular formula C11H15F2N3O and a molecular weight of 243.26 g/mol. Its IUPAC name is 4-[(2,5-difluorophenyl)methylamino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name4-[(2,5-difluorophenyl)methylamino]-N'-hydroxybutanimidamide
PubChem CID77028287
Molecular FormulaC11H15F2N3O
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Name4-[(2,5-difluorophenyl)methylamino]-N'-hydroxybutanimidamide
SMILESNC(CCCNCc1cc(F)ccc1F)=NO
InChIInChI=1S/C11H15F2N3O/c12-9-3-4-10(13)8(6-9)7-15-5-1-2-11(14)16-17/h3-4,6,15,17H,1-2,5,7H2,(H2,14,16)
InChIKeyXBCDEFUQAPZPIP-UHFFFAOYSA-N
XLogP1.58
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.58
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

2-[(2,5-difluorophenyl)methylamino]ethylurea
CID 83111439
2-[(2,5-difluorophenyl)methylamino]ethanethiol
CID 115223933
N'-hydroxy-4-[(2-methylphenyl)methylamino]butanimidamide
CID 77029228
4-[(2,5-difluorophenyl)methylamino]butanenitrile
CID 63795516
4-[(2-chloro-5-fluorophenyl)methylamino]butanamide
CID 102615506
[(2,5-difluorophenyl)methylamino]methanol
CID 115228968
N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43163700
4-(2-chloro-4-fluoroanilino)-N'-hydroxybutanimidamide
CID 77028777
4-(4-fluoro-2-iodoanilino)-N'-hydroxybutanimidamide
CID 79766667
2-[(3-aminopropylamino)methyl]-4-fluorophenol
CID 102672647
5-[2-(4-fluorophenyl)ethylamino]-N'-hydroxypentanimidamide
CID 77025804
3-[(3-fluorophenyl)methylamino]-N'-hydroxypropanimidamide
CID 77029790

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-difluorophenyl)methylamino]-N'-hydroxybutanimidamide?
The IUPAC name of 4-[(2,5-difluorophenyl)methylamino]-N'-hydroxybutanimidamide (CID 77028287) is 4-[(2,5-difluorophenyl)methylamino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 4-[(2,5-difluorophenyl)methylamino]-N'-hydroxybutanimidamide?
The canonical SMILES for 4-[(2,5-difluorophenyl)methylamino]-N'-hydroxybutanimidamide is NC(CCCNCc1cc(F)ccc1F)=NO.
What is the InChIKey of 4-[(2,5-difluorophenyl)methylamino]-N'-hydroxybutanimidamide?
The InChIKey is XBCDEFUQAPZPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O/c12-9-3-4-10(13)8(6-9)7-15-5-1-2-11(14)16-17/h3-4,6,15,17H,1-2,5,7H2,(H2,14,16).
What are the key properties of 4-[(2,5-difluorophenyl)methylamino]-N'-hydroxybutanimidamide?
4-[(2,5-difluorophenyl)methylamino]-N'-hydroxybutanimidamide has a molecular weight of 243.26 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-difluorophenyl)methylamino]-N'-hydroxybutanimidamide is sourced from PubChem (CID 77028287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).