1-(4-fluorophenyl)-2-pyrrolidin-1-yloctan-1-one

C18H26FNO — CID 121262705

IUPAC1-(4-fluorophenyl)-2-pyrrolidin-1-yloctan-1-one
SMILESCCCCCCC(C(=O)c1ccc(F)cc1)N1CCCC1
InChIInChI=1S/C18H26FNO/c1-2-3-4-5-8-17(20-13-6-7-14-20)18(21)15-9-11-16(19)12-10-15/h9-12,17H,2-8,13-14H2,1H3
InChIKeyMNXIGHJMEAJIEV-UHFFFAOYSA-N
MW291.41 g/mol
LogP4.44
Rot. Bonds8

About 1-(4-fluorophenyl)-2-pyrrolidin-1-yloctan-1-one

1-(4-fluorophenyl)-2-pyrrolidin-1-yloctan-1-one (PubChem CID 121262705) has the molecular formula C18H26FNO and a molecular weight of 291.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-pyrrolidin-1-yloctan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-pyrrolidin-1-yloctan-1-one
PubChem CID121262705
Molecular FormulaC18H26FNO
Molecular Weight291.41 g/mol
Exact Mass291.20
IUPAC Name1-(4-fluorophenyl)-2-pyrrolidin-1-yloctan-1-one
SMILESCCCCCCC(C(=O)c1ccc(F)cc1)N1CCCC1
InChIInChI=1S/C18H26FNO/c1-2-3-4-5-8-17(20-13-6-7-14-20)18(21)15-9-11-16(19)12-10-15/h9-12,17H,2-8,13-14H2,1H3
InChIKeyMNXIGHJMEAJIEV-UHFFFAOYSA-N
XLogP4.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 54.44
H-Bond Donors ≤ 50
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)-2-pyrrolidin-1-yloctan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-2-pyrrolidin-1-yloctan-1-one (CID 121262705) is 1-(4-fluorophenyl)-2-pyrrolidin-1-yloctan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-2-pyrrolidin-1-yloctan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-2-pyrrolidin-1-yloctan-1-one is CCCCCCC(C(=O)c1ccc(F)cc1)N1CCCC1.
What is the InChIKey of 1-(4-fluorophenyl)-2-pyrrolidin-1-yloctan-1-one?
The InChIKey is MNXIGHJMEAJIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FNO/c1-2-3-4-5-8-17(20-13-6-7-14-20)18(21)15-9-11-16(19)12-10-15/h9-12,17H,2-8,13-14H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-pyrrolidin-1-yloctan-1-one?
1-(4-fluorophenyl)-2-pyrrolidin-1-yloctan-1-one has a molecular weight of 291.41 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-pyrrolidin-1-yloctan-1-one is sourced from PubChem (CID 121262705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).