18-fluoro-1-pyrrolidin-1-yloctadecan-1-one

C22H42FNO — CID 91705102

IUPAC18-fluoro-1-pyrrolidin-1-yloctadecan-1-one
SMILESO=C(CCCCCCCCCCCCCCCCCF)N1CCCC1
InChIInChI=1S/C22H42FNO/c23-19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18-22(25)24-20-16-17-21-24/h1-21H2
InChIKeyNQOUJPTXQIPHMG-UHFFFAOYSA-N
MW355.58 g/mol
LogP6.82
Rot. Bonds17

About 18-fluoro-1-pyrrolidin-1-yloctadecan-1-one

18-fluoro-1-pyrrolidin-1-yloctadecan-1-one (PubChem CID 91705102) has the molecular formula C22H42FNO and a molecular weight of 355.58 g/mol. Its IUPAC name is 18-fluoro-1-pyrrolidin-1-yloctadecan-1-one.

Molecular Properties

Compound Name18-fluoro-1-pyrrolidin-1-yloctadecan-1-one
PubChem CID91705102
Molecular FormulaC22H42FNO
Molecular Weight355.58 g/mol
Exact Mass355.33
IUPAC Name18-fluoro-1-pyrrolidin-1-yloctadecan-1-one
SMILESO=C(CCCCCCCCCCCCCCCCCF)N1CCCC1
InChIInChI=1S/C22H42FNO/c23-19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18-22(25)24-20-16-17-21-24/h1-21H2
InChIKeyNQOUJPTXQIPHMG-UHFFFAOYSA-N
XLogP6.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.58
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 18-fluoro-1-pyrrolidin-1-yloctadecan-1-one?
The IUPAC name of 18-fluoro-1-pyrrolidin-1-yloctadecan-1-one (CID 91705102) is 18-fluoro-1-pyrrolidin-1-yloctadecan-1-one.
What is the SMILES notation for 18-fluoro-1-pyrrolidin-1-yloctadecan-1-one?
The canonical SMILES for 18-fluoro-1-pyrrolidin-1-yloctadecan-1-one is O=C(CCCCCCCCCCCCCCCCCF)N1CCCC1.
What is the InChIKey of 18-fluoro-1-pyrrolidin-1-yloctadecan-1-one?
The InChIKey is NQOUJPTXQIPHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42FNO/c23-19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18-22(25)24-20-16-17-21-24/h1-21H2.
What are the key properties of 18-fluoro-1-pyrrolidin-1-yloctadecan-1-one?
18-fluoro-1-pyrrolidin-1-yloctadecan-1-one has a molecular weight of 355.58 g/mol, XLogP of 6.82, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18-fluoro-1-pyrrolidin-1-yloctadecan-1-one is sourced from PubChem (CID 91705102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).