5-tert-butyl-4-fluoro-2-methyl-3H-pyrrole

C9H14FN — CID 146393052

IUPAC5-tert-butyl-4-fluoro-2-methyl-3H-pyrrole
SMILESCC1=NC(C(C)(C)C)=C(F)C1
InChIInChI=1S/C9H14FN/c1-6-5-7(10)8(11-6)9(2,3)4/h5H2,1-4H3
InChIKeyOXYIOVPDEGAANW-UHFFFAOYSA-N
MW155.22 g/mol
LogP3.08
Rot. Bonds

About 5-tert-butyl-4-fluoro-2-methyl-3H-pyrrole

5-tert-butyl-4-fluoro-2-methyl-3H-pyrrole (PubChem CID 146393052) has the molecular formula C9H14FN and a molecular weight of 155.22 g/mol. Its IUPAC name is 5-tert-butyl-4-fluoro-2-methyl-3H-pyrrole.

Molecular Properties

Compound Name5-tert-butyl-4-fluoro-2-methyl-3H-pyrrole
PubChem CID146393052
Molecular FormulaC9H14FN
Molecular Weight155.22 g/mol
Exact Mass155.11
IUPAC Name5-tert-butyl-4-fluoro-2-methyl-3H-pyrrole
SMILESCC1=NC(C(C)(C)C)=C(F)C1
InChIInChI=1S/C9H14FN/c1-6-5-7(10)8(11-6)9(2,3)4/h5H2,1-4H3
InChIKeyOXYIOVPDEGAANW-UHFFFAOYSA-N
XLogP3.08
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-tert-butyl-4-fluoro-2-methyl-3H-pyrrole 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 5-tert-butyl-4-fluoro-2-methyl-3H-pyrrole?
The IUPAC name of 5-tert-butyl-4-fluoro-2-methyl-3H-pyrrole (CID 146393052) is 5-tert-butyl-4-fluoro-2-methyl-3H-pyrrole.
What is the SMILES notation for 5-tert-butyl-4-fluoro-2-methyl-3H-pyrrole?
The canonical SMILES for 5-tert-butyl-4-fluoro-2-methyl-3H-pyrrole is CC1=NC(C(C)(C)C)=C(F)C1.
What is the InChIKey of 5-tert-butyl-4-fluoro-2-methyl-3H-pyrrole?
The InChIKey is OXYIOVPDEGAANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN/c1-6-5-7(10)8(11-6)9(2,3)4/h5H2,1-4H3.
What are the key properties of 5-tert-butyl-4-fluoro-2-methyl-3H-pyrrole?
5-tert-butyl-4-fluoro-2-methyl-3H-pyrrole has a molecular weight of 155.22 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-fluoro-2-methyl-3H-pyrrole is sourced from PubChem (CID 146393052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).