1-(4-fluorophenyl)-3-(hexadecylamino)propan-1-one

C25H42FNO — CID 10385810

IUPAC1-(4-fluorophenyl)-3-(hexadecylamino)propan-1-one
SMILESCCCCCCCCCCCCCCCCNCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C25H42FNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-27-22-20-25(28)23-16-18-24(26)19-17-23/h16-19,27H,2-15,20-22H2,1H3
InChIKeyKPHXDQSZUNDCMO-UHFFFAOYSA-N
MW391.62 g/mol
LogP7.47
Rot. Bonds19

About 1-(4-fluorophenyl)-3-(hexadecylamino)propan-1-one

1-(4-fluorophenyl)-3-(hexadecylamino)propan-1-one (PubChem CID 10385810) has the molecular formula C25H42FNO and a molecular weight of 391.62 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(hexadecylamino)propan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(hexadecylamino)propan-1-one
PubChem CID10385810
Molecular FormulaC25H42FNO
Molecular Weight391.62 g/mol
Exact Mass391.33
IUPAC Name1-(4-fluorophenyl)-3-(hexadecylamino)propan-1-one
SMILESCCCCCCCCCCCCCCCCNCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C25H42FNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-27-22-20-25(28)23-16-18-24(26)19-17-23/h16-19,27H,2-15,20-22H2,1H3
InChIKeyKPHXDQSZUNDCMO-UHFFFAOYSA-N
XLogP7.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.62
LogP ≤ 57.47
H-Bond Donors ≤ 51
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)-3-(hexadecylamino)propan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-3-(hexadecylamino)propan-1-one (CID 10385810) is 1-(4-fluorophenyl)-3-(hexadecylamino)propan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(hexadecylamino)propan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-(hexadecylamino)propan-1-one is CCCCCCCCCCCCCCCCNCCC(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(hexadecylamino)propan-1-one?
The InChIKey is KPHXDQSZUNDCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42FNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-27-22-20-25(28)23-16-18-24(26)19-17-23/h16-19,27H,2-15,20-22H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-3-(hexadecylamino)propan-1-one?
1-(4-fluorophenyl)-3-(hexadecylamino)propan-1-one has a molecular weight of 391.62 g/mol, XLogP of 7.47, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(hexadecylamino)propan-1-one is sourced from PubChem (CID 10385810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).