3-tert-butyl-2-fluoro-1,4-dimethylpyrrole

C10H16FN — CID 169322215

IUPAC3-tert-butyl-2-fluoro-1,4-dimethylpyrrole
SMILESCc1cn(C)c(F)c1C(C)(C)C
InChIInChI=1S/C10H16FN/c1-7-6-12(5)9(11)8(7)10(2,3)4/h6H,1-5H3
InChIKeyPJOHDTZRPSFSOR-UHFFFAOYSA-N
MW169.24 g/mol
LogP2.77
Rot. Bonds

About 3-tert-butyl-2-fluoro-1,4-dimethylpyrrole

3-tert-butyl-2-fluoro-1,4-dimethylpyrrole (PubChem CID 169322215) has the molecular formula C10H16FN and a molecular weight of 169.24 g/mol. Its IUPAC name is 3-tert-butyl-2-fluoro-1,4-dimethylpyrrole.

Molecular Properties

Compound Name3-tert-butyl-2-fluoro-1,4-dimethylpyrrole
PubChem CID169322215
Molecular FormulaC10H16FN
Molecular Weight169.24 g/mol
Exact Mass169.13
IUPAC Name3-tert-butyl-2-fluoro-1,4-dimethylpyrrole
SMILESCc1cn(C)c(F)c1C(C)(C)C
InChIInChI=1S/C10H16FN/c1-7-6-12(5)9(11)8(7)10(2,3)4/h6H,1-5H3
InChIKeyPJOHDTZRPSFSOR-UHFFFAOYSA-N
XLogP2.77
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.24
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-tert-butyl-2-fluoro-1,4-dimethylpyrrole 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 3-tert-butyl-2-fluoro-1,4-dimethylpyrrole?
The IUPAC name of 3-tert-butyl-2-fluoro-1,4-dimethylpyrrole (CID 169322215) is 3-tert-butyl-2-fluoro-1,4-dimethylpyrrole.
What is the SMILES notation for 3-tert-butyl-2-fluoro-1,4-dimethylpyrrole?
The canonical SMILES for 3-tert-butyl-2-fluoro-1,4-dimethylpyrrole is Cc1cn(C)c(F)c1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2-fluoro-1,4-dimethylpyrrole?
The InChIKey is PJOHDTZRPSFSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FN/c1-7-6-12(5)9(11)8(7)10(2,3)4/h6H,1-5H3.
What are the key properties of 3-tert-butyl-2-fluoro-1,4-dimethylpyrrole?
3-tert-butyl-2-fluoro-1,4-dimethylpyrrole has a molecular weight of 169.24 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-fluoro-1,4-dimethylpyrrole is sourced from PubChem (CID 169322215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).