3-ethyl-1-(4-fluoro-2-methylpyrrolidin-1-yl)tridecan-1-one

C20H38FNO — CID 123618283

IUPAC3-ethyl-1-(4-fluoro-2-methylpyrrolidin-1-yl)tridecan-1-one
SMILESCCCCCCCCCCC(CC)CC(=O)N1CC(F)CC1C
InChIInChI=1S/C20H38FNO/c1-4-6-7-8-9-10-11-12-13-18(5-2)15-20(23)22-16-19(21)14-17(22)3/h17-19H,4-16H2,1-3H3
InChIKeyXRBFTSSSFLKJKD-UHFFFAOYSA-N
MW327.53 g/mol
LogP5.89
Rot. Bonds12

About 3-ethyl-1-(4-fluoro-2-methylpyrrolidin-1-yl)tridecan-1-one

3-ethyl-1-(4-fluoro-2-methylpyrrolidin-1-yl)tridecan-1-one (PubChem CID 123618283) has the molecular formula C20H38FNO and a molecular weight of 327.53 g/mol. Its IUPAC name is 3-ethyl-1-(4-fluoro-2-methylpyrrolidin-1-yl)tridecan-1-one.

Molecular Properties

Compound Name3-ethyl-1-(4-fluoro-2-methylpyrrolidin-1-yl)tridecan-1-one
PubChem CID123618283
Molecular FormulaC20H38FNO
Molecular Weight327.53 g/mol
Exact Mass327.29
IUPAC Name3-ethyl-1-(4-fluoro-2-methylpyrrolidin-1-yl)tridecan-1-one
SMILESCCCCCCCCCCC(CC)CC(=O)N1CC(F)CC1C
InChIInChI=1S/C20H38FNO/c1-4-6-7-8-9-10-11-12-13-18(5-2)15-20(23)22-16-19(21)14-17(22)3/h17-19H,4-16H2,1-3H3
InChIKeyXRBFTSSSFLKJKD-UHFFFAOYSA-N
XLogP5.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.53
LogP ≤ 55.89
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 3-ethyl-1-(4-fluoro-2-methylpyrrolidin-1-yl)tridecan-1-one?
The IUPAC name of 3-ethyl-1-(4-fluoro-2-methylpyrrolidin-1-yl)tridecan-1-one (CID 123618283) is 3-ethyl-1-(4-fluoro-2-methylpyrrolidin-1-yl)tridecan-1-one.
What is the SMILES notation for 3-ethyl-1-(4-fluoro-2-methylpyrrolidin-1-yl)tridecan-1-one?
The canonical SMILES for 3-ethyl-1-(4-fluoro-2-methylpyrrolidin-1-yl)tridecan-1-one is CCCCCCCCCCC(CC)CC(=O)N1CC(F)CC1C.
What is the InChIKey of 3-ethyl-1-(4-fluoro-2-methylpyrrolidin-1-yl)tridecan-1-one?
The InChIKey is XRBFTSSSFLKJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38FNO/c1-4-6-7-8-9-10-11-12-13-18(5-2)15-20(23)22-16-19(21)14-17(22)3/h17-19H,4-16H2,1-3H3.
What are the key properties of 3-ethyl-1-(4-fluoro-2-methylpyrrolidin-1-yl)tridecan-1-one?
3-ethyl-1-(4-fluoro-2-methylpyrrolidin-1-yl)tridecan-1-one has a molecular weight of 327.53 g/mol, XLogP of 5.89, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(4-fluoro-2-methylpyrrolidin-1-yl)tridecan-1-one is sourced from PubChem (CID 123618283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).