4-[(2,5-dimethylpyrrol-1-yl)methyl]-4-fluoroazepane

C13H21FN2 — CID 84689295

IUPAC4-[(2,5-dimethylpyrrol-1-yl)methyl]-4-fluoroazepane
SMILESCc1ccc(C)n1CC1(F)CCCNCC1
InChIInChI=1S/C13H21FN2/c1-11-4-5-12(2)16(11)10-13(14)6-3-8-15-9-7-13/h4-5,15H,3,6-10H2,1-2H3
InChIKeyXQJNNUYACLYXGH-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.59
Rot. Bonds2

About 4-[(2,5-dimethylpyrrol-1-yl)methyl]-4-fluoroazepane

4-[(2,5-dimethylpyrrol-1-yl)methyl]-4-fluoroazepane (PubChem CID 84689295) has the molecular formula C13H21FN2 and a molecular weight of 224.32 g/mol. Its IUPAC name is 4-[(2,5-dimethylpyrrol-1-yl)methyl]-4-fluoroazepane.

Molecular Properties

Compound Name4-[(2,5-dimethylpyrrol-1-yl)methyl]-4-fluoroazepane
PubChem CID84689295
Molecular FormulaC13H21FN2
Molecular Weight224.32 g/mol
Exact Mass224.17
IUPAC Name4-[(2,5-dimethylpyrrol-1-yl)methyl]-4-fluoroazepane
SMILESCc1ccc(C)n1CC1(F)CCCNCC1
InChIInChI=1S/C13H21FN2/c1-11-4-5-12(2)16(11)10-13(14)6-3-8-15-9-7-13/h4-5,15H,3,6-10H2,1-2H3
InChIKeyXQJNNUYACLYXGH-UHFFFAOYSA-N
XLogP2.59
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(2,5-dimethylpyrrol-1-yl)methyl]-4-fluoroazepane 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 4-[(2,5-dimethylpyrrol-1-yl)methyl]-4-fluoroazepane?
The IUPAC name of 4-[(2,5-dimethylpyrrol-1-yl)methyl]-4-fluoroazepane (CID 84689295) is 4-[(2,5-dimethylpyrrol-1-yl)methyl]-4-fluoroazepane.
What is the SMILES notation for 4-[(2,5-dimethylpyrrol-1-yl)methyl]-4-fluoroazepane?
The canonical SMILES for 4-[(2,5-dimethylpyrrol-1-yl)methyl]-4-fluoroazepane is Cc1ccc(C)n1CC1(F)CCCNCC1.
What is the InChIKey of 4-[(2,5-dimethylpyrrol-1-yl)methyl]-4-fluoroazepane?
The InChIKey is XQJNNUYACLYXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2/c1-11-4-5-12(2)16(11)10-13(14)6-3-8-15-9-7-13/h4-5,15H,3,6-10H2,1-2H3.
What are the key properties of 4-[(2,5-dimethylpyrrol-1-yl)methyl]-4-fluoroazepane?
4-[(2,5-dimethylpyrrol-1-yl)methyl]-4-fluoroazepane has a molecular weight of 224.32 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylpyrrol-1-yl)methyl]-4-fluoroazepane is sourced from PubChem (CID 84689295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).