1-(4-fluorophenyl)-N'-octadecylbutane-1,4-diamine

C28H51FN2 — CID 10342896

IUPAC1-(4-fluorophenyl)-N'-octadecylbutane-1,4-diamine
SMILESCCCCCCCCCCCCCCCCCCNCCCC(N)c1ccc(F)cc1
InChIInChI=1S/C28H51FN2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-31-25-18-19-28(30)26-20-22-27(29)23-21-26/h20-23,28,31H,2-19,24-25,30H2,1H3
InChIKeyHLSUNIVOGODEBL-UHFFFAOYSA-N
MW434.73 g/mol
LogP8.46
Rot. Bonds22

About 1-(4-fluorophenyl)-N'-octadecylbutane-1,4-diamine

1-(4-fluorophenyl)-N'-octadecylbutane-1,4-diamine (PubChem CID 10342896) has the molecular formula C28H51FN2 and a molecular weight of 434.73 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N'-octadecylbutane-1,4-diamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N'-octadecylbutane-1,4-diamine
PubChem CID10342896
Molecular FormulaC28H51FN2
Molecular Weight434.73 g/mol
Exact Mass434.40
IUPAC Name1-(4-fluorophenyl)-N'-octadecylbutane-1,4-diamine
SMILESCCCCCCCCCCCCCCCCCCNCCCC(N)c1ccc(F)cc1
InChIInChI=1S/C28H51FN2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-31-25-18-19-28(30)26-20-22-27(29)23-21-26/h20-23,28,31H,2-19,24-25,30H2,1H3
InChIKeyHLSUNIVOGODEBL-UHFFFAOYSA-N
XLogP8.46
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.73
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N'-octadecylbutane-1,4-diamine?
The IUPAC name of 1-(4-fluorophenyl)-N'-octadecylbutane-1,4-diamine (CID 10342896) is 1-(4-fluorophenyl)-N'-octadecylbutane-1,4-diamine.
What is the SMILES notation for 1-(4-fluorophenyl)-N'-octadecylbutane-1,4-diamine?
The canonical SMILES for 1-(4-fluorophenyl)-N'-octadecylbutane-1,4-diamine is CCCCCCCCCCCCCCCCCCNCCCC(N)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N'-octadecylbutane-1,4-diamine?
The InChIKey is HLSUNIVOGODEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51FN2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-31-25-18-19-28(30)26-20-22-27(29)23-21-26/h20-23,28,31H,2-19,24-25,30H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-N'-octadecylbutane-1,4-diamine?
1-(4-fluorophenyl)-N'-octadecylbutane-1,4-diamine has a molecular weight of 434.73 g/mol, XLogP of 8.46, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N'-octadecylbutane-1,4-diamine is sourced from PubChem (CID 10342896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).