1-(4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl)-2-methyloctan-1-one

C28H54FNO — CID 137409480

IUPAC1-(4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl)-2-methyloctan-1-one
SMILESCCCCCCCC(CCCCCCC)N1CC(F)CC1C(=O)C(C)CCCCCC
InChIInChI=1S/C28H54FNO/c1-5-8-11-14-17-20-26(21-18-15-12-9-6-2)30-23-25(29)22-27(30)28(31)24(4)19-16-13-10-7-3/h24-27H,5-23H2,1-4H3
InChIKeyLGPURSHNPDBJBF-UHFFFAOYSA-N
MW439.74 g/mol
LogP8.66
Rot. Bonds20

About 1-(4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl)-2-methyloctan-1-one

1-(4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl)-2-methyloctan-1-one (PubChem CID 137409480) has the molecular formula C28H54FNO and a molecular weight of 439.74 g/mol. Its IUPAC name is 1-(4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl)-2-methyloctan-1-one.

Molecular Properties

Compound Name1-(4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl)-2-methyloctan-1-one
PubChem CID137409480
Molecular FormulaC28H54FNO
Molecular Weight439.74 g/mol
Exact Mass439.42
IUPAC Name1-(4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl)-2-methyloctan-1-one
SMILESCCCCCCCC(CCCCCCC)N1CC(F)CC1C(=O)C(C)CCCCCC
InChIInChI=1S/C28H54FNO/c1-5-8-11-14-17-20-26(21-18-15-12-9-6-2)30-23-25(29)22-27(30)28(31)24(4)19-16-13-10-7-3/h24-27H,5-23H2,1-4H3
InChIKeyLGPURSHNPDBJBF-UHFFFAOYSA-N
XLogP8.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.74
LogP ≤ 58.66
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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Related Compounds

1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]-2-methylpropan-1-one
CID 59668708
1-(4-Fluoro-1-methylpyrrolidin-2-yl)-2-methylpropan-1-one
CID 72352942
5-(4-Ethyl-1-methylpyrrolidin-2-yl)-1,1,1-trifluoro-3,4-dimethylpentan-2-one
CID 90809670
2-methyl-1-[(2S,5R)-1-propan-2-yl-5-(trifluoromethyl)pyrrolidin-2-yl]propan-1-one
CID 122532887
1-[(2S,4R,5S)-4-fluoro-5-methyl-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one
CID 122532889
1-[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one
CID 122532928
1-[(2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one
CID 122532929
3-Ethyl-1-(4-fluoro-2-methylpyrrolidin-1-yl)tridecan-1-one
CID 123618283
1-[1-Tert-butyl-4-(1-fluoroethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one
CID 126639440
1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-pentyloctan-1-one
CID 129068031
1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-hexylnonan-1-one
CID 129068034
1-[(2S)-4-fluoro-1-methylpyrrolidin-2-yl]-2-methylpropan-1-one
CID 129213480

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl)-2-methyloctan-1-one?
The IUPAC name of 1-(4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl)-2-methyloctan-1-one (CID 137409480) is 1-(4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl)-2-methyloctan-1-one.
What is the SMILES notation for 1-(4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl)-2-methyloctan-1-one?
The canonical SMILES for 1-(4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl)-2-methyloctan-1-one is CCCCCCCC(CCCCCCC)N1CC(F)CC1C(=O)C(C)CCCCCC.
What is the InChIKey of 1-(4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl)-2-methyloctan-1-one?
The InChIKey is LGPURSHNPDBJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54FNO/c1-5-8-11-14-17-20-26(21-18-15-12-9-6-2)30-23-25(29)22-27(30)28(31)24(4)19-16-13-10-7-3/h24-27H,5-23H2,1-4H3.
What are the key properties of 1-(4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl)-2-methyloctan-1-one?
1-(4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl)-2-methyloctan-1-one has a molecular weight of 439.74 g/mol, XLogP of 8.66, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl)-2-methyloctan-1-one is sourced from PubChem (CID 137409480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).