2-tert-butyl-3,4-difluoro-5-(2-methylbutan-2-yl)-1H-pyrrole

C13H21F2N — CID 71080850

IUPAC2-tert-butyl-3,4-difluoro-5-(2-methylbutan-2-yl)-1H-pyrrole
SMILESCCC(C)(C)c1[nH]c(C(C)(C)C)c(F)c1F
InChIInChI=1S/C13H21F2N/c1-7-13(5,6)11-9(15)8(14)10(16-11)12(2,3)4/h16H,7H2,1-6H3
InChIKeyMCWLMNOPZZMNPJ-UHFFFAOYSA-N
MW229.31 g/mol
LogP4.28
Rot. Bonds2

About 2-tert-butyl-3,4-difluoro-5-(2-methylbutan-2-yl)-1H-pyrrole

2-tert-butyl-3,4-difluoro-5-(2-methylbutan-2-yl)-1H-pyrrole (PubChem CID 71080850) has the molecular formula C13H21F2N and a molecular weight of 229.31 g/mol. Its IUPAC name is 2-tert-butyl-3,4-difluoro-5-(2-methylbutan-2-yl)-1H-pyrrole.

Molecular Properties

Compound Name2-tert-butyl-3,4-difluoro-5-(2-methylbutan-2-yl)-1H-pyrrole
PubChem CID71080850
Molecular FormulaC13H21F2N
Molecular Weight229.31 g/mol
Exact Mass229.16
IUPAC Name2-tert-butyl-3,4-difluoro-5-(2-methylbutan-2-yl)-1H-pyrrole
SMILESCCC(C)(C)c1[nH]c(C(C)(C)C)c(F)c1F
InChIInChI=1S/C13H21F2N/c1-7-13(5,6)11-9(15)8(14)10(16-11)12(2,3)4/h16H,7H2,1-6H3
InChIKeyMCWLMNOPZZMNPJ-UHFFFAOYSA-N
XLogP4.28
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3,4-difluoro-5-(2-methylbutan-2-yl)-1H-pyrrole?
The IUPAC name of 2-tert-butyl-3,4-difluoro-5-(2-methylbutan-2-yl)-1H-pyrrole (CID 71080850) is 2-tert-butyl-3,4-difluoro-5-(2-methylbutan-2-yl)-1H-pyrrole.
What is the SMILES notation for 2-tert-butyl-3,4-difluoro-5-(2-methylbutan-2-yl)-1H-pyrrole?
The canonical SMILES for 2-tert-butyl-3,4-difluoro-5-(2-methylbutan-2-yl)-1H-pyrrole is CCC(C)(C)c1[nH]c(C(C)(C)C)c(F)c1F.
What is the InChIKey of 2-tert-butyl-3,4-difluoro-5-(2-methylbutan-2-yl)-1H-pyrrole?
The InChIKey is MCWLMNOPZZMNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N/c1-7-13(5,6)11-9(15)8(14)10(16-11)12(2,3)4/h16H,7H2,1-6H3.
What are the key properties of 2-tert-butyl-3,4-difluoro-5-(2-methylbutan-2-yl)-1H-pyrrole?
2-tert-butyl-3,4-difluoro-5-(2-methylbutan-2-yl)-1H-pyrrole has a molecular weight of 229.31 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3,4-difluoro-5-(2-methylbutan-2-yl)-1H-pyrrole is sourced from PubChem (CID 71080850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).