2,5-ditert-butyl-3,4-difluoro-1H-pyrrole

C12H19F2N — CID 71141817

IUPAC2,5-ditert-butyl-3,4-difluoro-1H-pyrrole
SMILESCC(C)(C)c1[nH]c(C(C)(C)C)c(F)c1F
InChIInChI=1S/C12H19F2N/c1-11(2,3)9-7(13)8(14)10(15-9)12(4,5)6/h15H,1-6H3
InChIKeyZFHIHYHCYIPEAA-UHFFFAOYSA-N
MW215.29 g/mol
LogP3.89
Rot. Bonds

About 2,5-ditert-butyl-3,4-difluoro-1H-pyrrole

2,5-ditert-butyl-3,4-difluoro-1H-pyrrole (PubChem CID 71141817) has the molecular formula C12H19F2N and a molecular weight of 215.29 g/mol. Its IUPAC name is 2,5-ditert-butyl-3,4-difluoro-1H-pyrrole.

Molecular Properties

Compound Name2,5-ditert-butyl-3,4-difluoro-1H-pyrrole
PubChem CID71141817
Molecular FormulaC12H19F2N
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name2,5-ditert-butyl-3,4-difluoro-1H-pyrrole
SMILESCC(C)(C)c1[nH]c(C(C)(C)C)c(F)c1F
InChIInChI=1S/C12H19F2N/c1-11(2,3)9-7(13)8(14)10(15-9)12(4,5)6/h15H,1-6H3
InChIKeyZFHIHYHCYIPEAA-UHFFFAOYSA-N
XLogP3.89
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-3,4-difluoro-1H-pyrrole?
The IUPAC name of 2,5-ditert-butyl-3,4-difluoro-1H-pyrrole (CID 71141817) is 2,5-ditert-butyl-3,4-difluoro-1H-pyrrole.
What is the SMILES notation for 2,5-ditert-butyl-3,4-difluoro-1H-pyrrole?
The canonical SMILES for 2,5-ditert-butyl-3,4-difluoro-1H-pyrrole is CC(C)(C)c1[nH]c(C(C)(C)C)c(F)c1F.
What is the InChIKey of 2,5-ditert-butyl-3,4-difluoro-1H-pyrrole?
The InChIKey is ZFHIHYHCYIPEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N/c1-11(2,3)9-7(13)8(14)10(15-9)12(4,5)6/h15H,1-6H3.
What are the key properties of 2,5-ditert-butyl-3,4-difluoro-1H-pyrrole?
2,5-ditert-butyl-3,4-difluoro-1H-pyrrole has a molecular weight of 215.29 g/mol, XLogP of 3.89, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-3,4-difluoro-1H-pyrrole is sourced from PubChem (CID 71141817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).