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

C21H37FN2 — CID 10404779

IUPAC1-(4-fluorophenyl)-N'-undecylbutane-1,4-diamine
SMILESCCCCCCCCCCCNCCCC(N)c1ccc(F)cc1
InChIInChI=1S/C21H37FN2/c1-2-3-4-5-6-7-8-9-10-17-24-18-11-12-21(23)19-13-15-20(22)16-14-19/h13-16,21,24H,2-12,17-18,23H2,1H3
InChIKeyUQEPYWKLXSZWPQ-UHFFFAOYSA-N
MW336.54 g/mol
LogP5.73
Rot. Bonds15

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

1-(4-fluorophenyl)-N'-undecylbutane-1,4-diamine (PubChem CID 10404779) has the molecular formula C21H37FN2 and a molecular weight of 336.54 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N'-undecylbutane-1,4-diamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N'-undecylbutane-1,4-diamine
PubChem CID10404779
Molecular FormulaC21H37FN2
Molecular Weight336.54 g/mol
Exact Mass336.29
IUPAC Name1-(4-fluorophenyl)-N'-undecylbutane-1,4-diamine
SMILESCCCCCCCCCCCNCCCC(N)c1ccc(F)cc1
InChIInChI=1S/C21H37FN2/c1-2-3-4-5-6-7-8-9-10-17-24-18-11-12-21(23)19-13-15-20(22)16-14-19/h13-16,21,24H,2-12,17-18,23H2,1H3
InChIKeyUQEPYWKLXSZWPQ-UHFFFAOYSA-N
XLogP5.73
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.54
LogP ≤ 55.73
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'-undecylbutane-1,4-diamine?
The IUPAC name of 1-(4-fluorophenyl)-N'-undecylbutane-1,4-diamine (CID 10404779) is 1-(4-fluorophenyl)-N'-undecylbutane-1,4-diamine.
What is the SMILES notation for 1-(4-fluorophenyl)-N'-undecylbutane-1,4-diamine?
The canonical SMILES for 1-(4-fluorophenyl)-N'-undecylbutane-1,4-diamine is CCCCCCCCCCCNCCCC(N)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N'-undecylbutane-1,4-diamine?
The InChIKey is UQEPYWKLXSZWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37FN2/c1-2-3-4-5-6-7-8-9-10-17-24-18-11-12-21(23)19-13-15-20(22)16-14-19/h13-16,21,24H,2-12,17-18,23H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-N'-undecylbutane-1,4-diamine?
1-(4-fluorophenyl)-N'-undecylbutane-1,4-diamine has a molecular weight of 336.54 g/mol, XLogP of 5.73, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N'-undecylbutane-1,4-diamine is sourced from PubChem (CID 10404779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).