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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Related Compounds

2,5-Di-tert-butyl-1H-pyrrole
CID 12722274
Trifluoro methylpyrrole
CID 58058044
1H-Pyrrole, 2-ethyl-3,4,5-trimethyl-
CID 578993
1,3-bis(trifluoromethyl)-6,7-didehydro-4,5,8,9-tetrahydro-2H-cycloocta[c]pyrrole
CID 138968733
4-Ethyl-3,5-dimethyl-4',5'-dihydro-1h,3'h-2,2'-bipyrrole
CID 261894
2,5-Diethyl-3,4-dimethylpyrrole
CID 14248772
2,5-ditert-butyl-3,4-dimethyl-1H-pyrrole
CID 14529446
3,4-Diethyl-2,5-dimethylpyrrole
CID 15711941
2,4-Dimethyl-3,5-diethylpyrrole
CID 20373164
2,3-dipentyl-5-(trifluoromethyl)-1H-pyrrole
CID 67748508
2-tert-butyl-3,4-difluoro-5-(2-methylbutan-2-yl)-1H-pyrrole
CID 71080850
2-pentyl-3,4,5-tris(trifluoromethyl)-1H-pyrrole
CID 88367207

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).