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

C32H62FNO — CID 137409449

IUPAC1-(4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl)-2-pentyloctan-1-one
SMILESCCCCCCCC(CCCCCCC)N1CC(F)CC1C(=O)C(CCCCC)CCCCCC
InChIInChI=1S/C32H62FNO/c1-5-9-13-16-20-24-30(25-21-17-14-10-6-2)34-27-29(33)26-31(34)32(35)28(22-18-12-8-4)23-19-15-11-7-3/h28-31H,5-27H2,1-4H3
InChIKeyNIAGIKPHIQOWCO-UHFFFAOYSA-N
MW495.85 g/mol
LogP10.22
Rot. Bonds24

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

1-(4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl)-2-pentyloctan-1-one (PubChem CID 137409449) has the molecular formula C32H62FNO and a molecular weight of 495.85 g/mol. Its IUPAC name is 1-(4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl)-2-pentyloctan-1-one.

Molecular Properties

Compound Name1-(4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl)-2-pentyloctan-1-one
PubChem CID137409449
Molecular FormulaC32H62FNO
Molecular Weight495.85 g/mol
Exact Mass495.48
IUPAC Name1-(4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl)-2-pentyloctan-1-one
SMILESCCCCCCCC(CCCCCCC)N1CC(F)CC1C(=O)C(CCCCC)CCCCCC
InChIInChI=1S/C32H62FNO/c1-5-9-13-16-20-24-30(25-21-17-14-10-6-2)34-27-29(33)26-31(34)32(35)28(22-18-12-8-4)23-19-15-11-7-3/h28-31H,5-27H2,1-4H3
InChIKeyNIAGIKPHIQOWCO-UHFFFAOYSA-N
XLogP10.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.85
LogP ≤ 510.22
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
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
1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]-2-methylpentan-1-one
CID 130410184

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl)-2-pentyloctan-1-one?
The IUPAC name of 1-(4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl)-2-pentyloctan-1-one (CID 137409449) is 1-(4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl)-2-pentyloctan-1-one.
What is the SMILES notation for 1-(4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl)-2-pentyloctan-1-one?
The canonical SMILES for 1-(4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl)-2-pentyloctan-1-one is CCCCCCCC(CCCCCCC)N1CC(F)CC1C(=O)C(CCCCC)CCCCCC.
What is the InChIKey of 1-(4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl)-2-pentyloctan-1-one?
The InChIKey is NIAGIKPHIQOWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62FNO/c1-5-9-13-16-20-24-30(25-21-17-14-10-6-2)34-27-29(33)26-31(34)32(35)28(22-18-12-8-4)23-19-15-11-7-3/h28-31H,5-27H2,1-4H3.
What are the key properties of 1-(4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl)-2-pentyloctan-1-one?
1-(4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl)-2-pentyloctan-1-one has a molecular weight of 495.85 g/mol, XLogP of 10.22, 24 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-pentyloctan-1-one is sourced from PubChem (CID 137409449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).