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

C27H46FNO — CID 10342044

IUPAC1-(4-fluorophenyl)-3-(octadecylamino)propan-1-one
SMILESCCCCCCCCCCCCCCCCCCNCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C27H46FNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-29-24-22-27(30)25-18-20-26(28)21-19-25/h18-21,29H,2-17,22-24H2,1H3
InChIKeyMANZJZWSIIJUAX-UHFFFAOYSA-N
MW419.67 g/mol
LogP8.25
Rot. Bonds21

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

1-(4-fluorophenyl)-3-(octadecylamino)propan-1-one (PubChem CID 10342044) has the molecular formula C27H46FNO and a molecular weight of 419.67 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(octadecylamino)propan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(octadecylamino)propan-1-one
PubChem CID10342044
Molecular FormulaC27H46FNO
Molecular Weight419.67 g/mol
Exact Mass419.36
IUPAC Name1-(4-fluorophenyl)-3-(octadecylamino)propan-1-one
SMILESCCCCCCCCCCCCCCCCCCNCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C27H46FNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-29-24-22-27(30)25-18-20-26(28)21-19-25/h18-21,29H,2-17,22-24H2,1H3
InChIKeyMANZJZWSIIJUAX-UHFFFAOYSA-N
XLogP8.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.67
LogP ≤ 58.25
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-(octadecylamino)propan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-3-(octadecylamino)propan-1-one (CID 10342044) is 1-(4-fluorophenyl)-3-(octadecylamino)propan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(octadecylamino)propan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-(octadecylamino)propan-1-one is CCCCCCCCCCCCCCCCCCNCCC(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(octadecylamino)propan-1-one?
The InChIKey is MANZJZWSIIJUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46FNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-29-24-22-27(30)25-18-20-26(28)21-19-25/h18-21,29H,2-17,22-24H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-3-(octadecylamino)propan-1-one?
1-(4-fluorophenyl)-3-(octadecylamino)propan-1-one has a molecular weight of 419.67 g/mol, XLogP of 8.25, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(octadecylamino)propan-1-one is sourced from PubChem (CID 10342044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).