1-(1-ethyl-4-fluoropyrrol-3-yl)-2-fluorotridecan-1-one

C19H31F2NO — CID 157451161

IUPAC1-(1-ethyl-4-fluoropyrrol-3-yl)-2-fluorotridecan-1-one
SMILESCCCCCCCCCCCC(F)C(=O)c1cn(CC)cc1F
InChIInChI=1S/C19H31F2NO/c1-3-5-6-7-8-9-10-11-12-13-17(20)19(23)16-14-22(4-2)15-18(16)21/h14-15,17H,3-13H2,1-2H3
InChIKeyBSUZLQTUDSZPIZ-UHFFFAOYSA-N
MW327.46 g/mol
LogP6.09
Rot. Bonds13

About 1-(1-ethyl-4-fluoropyrrol-3-yl)-2-fluorotridecan-1-one

1-(1-ethyl-4-fluoropyrrol-3-yl)-2-fluorotridecan-1-one (PubChem CID 157451161) has the molecular formula C19H31F2NO and a molecular weight of 327.46 g/mol. Its IUPAC name is 1-(1-ethyl-4-fluoropyrrol-3-yl)-2-fluorotridecan-1-one.

Molecular Properties

Compound Name1-(1-ethyl-4-fluoropyrrol-3-yl)-2-fluorotridecan-1-one
PubChem CID157451161
Molecular FormulaC19H31F2NO
Molecular Weight327.46 g/mol
Exact Mass327.24
IUPAC Name1-(1-ethyl-4-fluoropyrrol-3-yl)-2-fluorotridecan-1-one
SMILESCCCCCCCCCCCC(F)C(=O)c1cn(CC)cc1F
InChIInChI=1S/C19H31F2NO/c1-3-5-6-7-8-9-10-11-12-13-17(20)19(23)16-14-22(4-2)15-18(16)21/h14-15,17H,3-13H2,1-2H3
InChIKeyBSUZLQTUDSZPIZ-UHFFFAOYSA-N
XLogP6.09
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.46
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(1-ethyl-4-fluoropyrrol-3-yl)-2-fluorotridecan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-4-fluoropyrrol-3-yl)-2-fluorotridecan-1-one?
The IUPAC name of 1-(1-ethyl-4-fluoropyrrol-3-yl)-2-fluorotridecan-1-one (CID 157451161) is 1-(1-ethyl-4-fluoropyrrol-3-yl)-2-fluorotridecan-1-one.
What is the SMILES notation for 1-(1-ethyl-4-fluoropyrrol-3-yl)-2-fluorotridecan-1-one?
The canonical SMILES for 1-(1-ethyl-4-fluoropyrrol-3-yl)-2-fluorotridecan-1-one is CCCCCCCCCCCC(F)C(=O)c1cn(CC)cc1F.
What is the InChIKey of 1-(1-ethyl-4-fluoropyrrol-3-yl)-2-fluorotridecan-1-one?
The InChIKey is BSUZLQTUDSZPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F2NO/c1-3-5-6-7-8-9-10-11-12-13-17(20)19(23)16-14-22(4-2)15-18(16)21/h14-15,17H,3-13H2,1-2H3.
What are the key properties of 1-(1-ethyl-4-fluoropyrrol-3-yl)-2-fluorotridecan-1-one?
1-(1-ethyl-4-fluoropyrrol-3-yl)-2-fluorotridecan-1-one has a molecular weight of 327.46 g/mol, XLogP of 6.09, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-4-fluoropyrrol-3-yl)-2-fluorotridecan-1-one is sourced from PubChem (CID 157451161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).