5-N-(4-chlorophenyl)-1-N-fluoro-4-octylhexane-1,5-diamine

C20H34ClFN2 — CID 57279116

IUPAC5-N-(4-chlorophenyl)-1-N-fluoro-4-octylhexane-1,5-diamine
SMILESCCCCCCCCC(CCCNF)C(C)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H34ClFN2/c1-3-4-5-6-7-8-10-18(11-9-16-23-22)17(2)24-20-14-12-19(21)13-15-20/h12-15,17-18,23-24H,3-11,16H2,1-2H3
InChIKeyGAWCFHTUWNKAHH-UHFFFAOYSA-N
MW356.96 g/mol
LogP6.76
Rot. Bonds14

About 5-N-(4-chlorophenyl)-1-N-fluoro-4-octylhexane-1,5-diamine

5-N-(4-chlorophenyl)-1-N-fluoro-4-octylhexane-1,5-diamine (PubChem CID 57279116) has the molecular formula C20H34ClFN2 and a molecular weight of 356.96 g/mol. Its IUPAC name is 5-N-(4-chlorophenyl)-1-N-fluoro-4-octylhexane-1,5-diamine.

Molecular Properties

Compound Name5-N-(4-chlorophenyl)-1-N-fluoro-4-octylhexane-1,5-diamine
PubChem CID57279116
Molecular FormulaC20H34ClFN2
Molecular Weight356.96 g/mol
Exact Mass356.24
IUPAC Name5-N-(4-chlorophenyl)-1-N-fluoro-4-octylhexane-1,5-diamine
SMILESCCCCCCCCC(CCCNF)C(C)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H34ClFN2/c1-3-4-5-6-7-8-10-18(11-9-16-23-22)17(2)24-20-14-12-19(21)13-15-20/h12-15,17-18,23-24H,3-11,16H2,1-2H3
InChIKeyGAWCFHTUWNKAHH-UHFFFAOYSA-N
XLogP6.76
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.96
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-(4-chlorophenyl)-1-N-fluoro-4-octylhexane-1,5-diamine?
The IUPAC name of 5-N-(4-chlorophenyl)-1-N-fluoro-4-octylhexane-1,5-diamine (CID 57279116) is 5-N-(4-chlorophenyl)-1-N-fluoro-4-octylhexane-1,5-diamine.
What is the SMILES notation for 5-N-(4-chlorophenyl)-1-N-fluoro-4-octylhexane-1,5-diamine?
The canonical SMILES for 5-N-(4-chlorophenyl)-1-N-fluoro-4-octylhexane-1,5-diamine is CCCCCCCCC(CCCNF)C(C)Nc1ccc(Cl)cc1.
What is the InChIKey of 5-N-(4-chlorophenyl)-1-N-fluoro-4-octylhexane-1,5-diamine?
The InChIKey is GAWCFHTUWNKAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34ClFN2/c1-3-4-5-6-7-8-10-18(11-9-16-23-22)17(2)24-20-14-12-19(21)13-15-20/h12-15,17-18,23-24H,3-11,16H2,1-2H3.
What are the key properties of 5-N-(4-chlorophenyl)-1-N-fluoro-4-octylhexane-1,5-diamine?
5-N-(4-chlorophenyl)-1-N-fluoro-4-octylhexane-1,5-diamine has a molecular weight of 356.96 g/mol, XLogP of 6.76, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-chlorophenyl)-1-N-fluoro-4-octylhexane-1,5-diamine is sourced from PubChem (CID 57279116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).