3-[N-(3-fluoropropyl)anilino]-N'-hydroxypropanimidamide

C12H18FN3O — CID 81107085

IUPAC3-[N-(3-fluoropropyl)anilino]-N'-hydroxypropanimidamide
SMILESN/C(CCN(CCCF)c1ccccc1)=N/O
InChIInChI=1S/C12H18FN3O/c13-8-4-9-16(10-7-12(14)15-17)11-5-2-1-3-6-11/h1-3,5-6,17H,4,7-10H2,(H2,14,15)
InChIKeyXTLDBIWPUHPXJK-UHFFFAOYSA-N
MW239.29 g/mol
LogP1.99
Rot. Bonds7

About 3-[N-(3-fluoropropyl)anilino]-N'-hydroxypropanimidamide

3-[N-(3-fluoropropyl)anilino]-N'-hydroxypropanimidamide (PubChem CID 81107085) has the molecular formula C12H18FN3O and a molecular weight of 239.29 g/mol. Its IUPAC name is 3-[N-(3-fluoropropyl)anilino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[N-(3-fluoropropyl)anilino]-N'-hydroxypropanimidamide
PubChem CID81107085
Molecular FormulaC12H18FN3O
Molecular Weight239.29 g/mol
Exact Mass239.14
IUPAC Name3-[N-(3-fluoropropyl)anilino]-N'-hydroxypropanimidamide
SMILESN/C(CCN(CCCF)c1ccccc1)=N/O
InChIInChI=1S/C12H18FN3O/c13-8-4-9-16(10-7-12(14)15-17)11-5-2-1-3-6-11/h1-3,5-6,17H,4,7-10H2,(H2,14,15)
InChIKeyXTLDBIWPUHPXJK-UHFFFAOYSA-N
XLogP1.99
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 51.99
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-[N-(3-fluoropropyl)anilino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[N-(3-fluoropropyl)anilino]-N'-hydroxypropanimidamide (CID 81107085) is 3-[N-(3-fluoropropyl)anilino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[N-(3-fluoropropyl)anilino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[N-(3-fluoropropyl)anilino]-N'-hydroxypropanimidamide is N/C(CCN(CCCF)c1ccccc1)=N/O.
What is the InChIKey of 3-[N-(3-fluoropropyl)anilino]-N'-hydroxypropanimidamide?
The InChIKey is XTLDBIWPUHPXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O/c13-8-4-9-16(10-7-12(14)15-17)11-5-2-1-3-6-11/h1-3,5-6,17H,4,7-10H2,(H2,14,15).
What are the key properties of 3-[N-(3-fluoropropyl)anilino]-N'-hydroxypropanimidamide?
3-[N-(3-fluoropropyl)anilino]-N'-hydroxypropanimidamide has a molecular weight of 239.29 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(3-fluoropropyl)anilino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 81107085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).