N,N'-diamino-5-fluoro-2-(1-hydroxyhexyl)benzenecarboximidamide

C13H21FN4O — CID 167061876

IUPACN,N'-diamino-5-fluoro-2-(1-hydroxyhexyl)benzenecarboximidamide
SMILESCCCCCC(O)c1ccc(F)cc1/C(=N/N)NN
InChIInChI=1S/C13H21FN4O/c1-2-3-4-5-12(19)10-7-6-9(14)8-11(10)13(17-15)18-16/h6-8,12,19H,2-5,15-16H2,1H3,(H,17,18)
InChIKeyAXLSJNAEMCMJNW-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.52
Rot. Bonds6

About N,N'-diamino-5-fluoro-2-(1-hydroxyhexyl)benzenecarboximidamide

N,N'-diamino-5-fluoro-2-(1-hydroxyhexyl)benzenecarboximidamide (PubChem CID 167061876) has the molecular formula C13H21FN4O and a molecular weight of 268.34 g/mol. Its IUPAC name is N,N'-diamino-5-fluoro-2-(1-hydroxyhexyl)benzenecarboximidamide.

Molecular Properties

Compound NameN,N'-diamino-5-fluoro-2-(1-hydroxyhexyl)benzenecarboximidamide
PubChem CID167061876
Molecular FormulaC13H21FN4O
Molecular Weight268.34 g/mol
Exact Mass268.17
IUPAC NameN,N'-diamino-5-fluoro-2-(1-hydroxyhexyl)benzenecarboximidamide
SMILESCCCCCC(O)c1ccc(F)cc1/C(=N/N)NN
InChIInChI=1S/C13H21FN4O/c1-2-3-4-5-12(19)10-7-6-9(14)8-11(10)13(17-15)18-16/h6-8,12,19H,2-5,15-16H2,1H3,(H,17,18)
InChIKeyAXLSJNAEMCMJNW-UHFFFAOYSA-N
XLogP1.52
TPSA96.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N,N'-diamino-5-fluoro-2-(1-hydroxyhexyl)benzenecarboximidamide?
The IUPAC name of N,N'-diamino-5-fluoro-2-(1-hydroxyhexyl)benzenecarboximidamide (CID 167061876) is N,N'-diamino-5-fluoro-2-(1-hydroxyhexyl)benzenecarboximidamide.
What is the SMILES notation for N,N'-diamino-5-fluoro-2-(1-hydroxyhexyl)benzenecarboximidamide?
The canonical SMILES for N,N'-diamino-5-fluoro-2-(1-hydroxyhexyl)benzenecarboximidamide is CCCCCC(O)c1ccc(F)cc1/C(=N/N)NN.
What is the InChIKey of N,N'-diamino-5-fluoro-2-(1-hydroxyhexyl)benzenecarboximidamide?
The InChIKey is AXLSJNAEMCMJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN4O/c1-2-3-4-5-12(19)10-7-6-9(14)8-11(10)13(17-15)18-16/h6-8,12,19H,2-5,15-16H2,1H3,(H,17,18).
What are the key properties of N,N'-diamino-5-fluoro-2-(1-hydroxyhexyl)benzenecarboximidamide?
N,N'-diamino-5-fluoro-2-(1-hydroxyhexyl)benzenecarboximidamide has a molecular weight of 268.34 g/mol, XLogP of 1.52, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-5-fluoro-2-(1-hydroxyhexyl)benzenecarboximidamide is sourced from PubChem (CID 167061876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).