5-fluoro-3,3-dimethyl-2-nonylpyrrole

C15H26FN — CID 101373741

IUPAC5-fluoro-3,3-dimethyl-2-nonylpyrrole
SMILESCCCCCCCCCC1=NC(F)=CC1(C)C
InChIInChI=1S/C15H26FN/c1-4-5-6-7-8-9-10-11-13-15(2,3)12-14(16)17-13/h12H,4-11H2,1-3H3
InChIKeyVYABTLCZDMZSGJ-UHFFFAOYSA-N
MW239.38 g/mol
LogP5.42
Rot. Bonds8

About 5-fluoro-3,3-dimethyl-2-nonylpyrrole

5-fluoro-3,3-dimethyl-2-nonylpyrrole (PubChem CID 101373741) has the molecular formula C15H26FN and a molecular weight of 239.38 g/mol. Its IUPAC name is 5-fluoro-3,3-dimethyl-2-nonylpyrrole.

Molecular Properties

Compound Name5-fluoro-3,3-dimethyl-2-nonylpyrrole
PubChem CID101373741
Molecular FormulaC15H26FN
Molecular Weight239.38 g/mol
Exact Mass239.20
IUPAC Name5-fluoro-3,3-dimethyl-2-nonylpyrrole
SMILESCCCCCCCCCC1=NC(F)=CC1(C)C
InChIInChI=1S/C15H26FN/c1-4-5-6-7-8-9-10-11-13-15(2,3)12-14(16)17-13/h12H,4-11H2,1-3H3
InChIKeyVYABTLCZDMZSGJ-UHFFFAOYSA-N
XLogP5.42
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500239.38
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-Difluoropentyl)-3,3-dimethylpyrrole
CID 141403109

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3,3-dimethyl-2-nonylpyrrole?
The IUPAC name of 5-fluoro-3,3-dimethyl-2-nonylpyrrole (CID 101373741) is 5-fluoro-3,3-dimethyl-2-nonylpyrrole.
What is the SMILES notation for 5-fluoro-3,3-dimethyl-2-nonylpyrrole?
The canonical SMILES for 5-fluoro-3,3-dimethyl-2-nonylpyrrole is CCCCCCCCCC1=NC(F)=CC1(C)C.
What is the InChIKey of 5-fluoro-3,3-dimethyl-2-nonylpyrrole?
The InChIKey is VYABTLCZDMZSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26FN/c1-4-5-6-7-8-9-10-11-13-15(2,3)12-14(16)17-13/h12H,4-11H2,1-3H3.
What are the key properties of 5-fluoro-3,3-dimethyl-2-nonylpyrrole?
5-fluoro-3,3-dimethyl-2-nonylpyrrole has a molecular weight of 239.38 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3,3-dimethyl-2-nonylpyrrole is sourced from PubChem (CID 101373741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).