4-tert-butyl-2-(difluoromethyl)-2H-pyrrole

C9H13F2N — CID 169294432

IUPAC4-tert-butyl-2-(difluoromethyl)-2H-pyrrole
SMILESCC(C)(C)C1=CC(C(F)F)N=C1
InChIInChI=1S/C9H13F2N/c1-9(2,3)6-4-7(8(10)11)12-5-6/h4-5,7-8H,1-3H3
InChIKeyAAWWLYZSVHEXEF-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.68
Rot. Bonds1

About 4-tert-butyl-2-(difluoromethyl)-2H-pyrrole

4-tert-butyl-2-(difluoromethyl)-2H-pyrrole (PubChem CID 169294432) has the molecular formula C9H13F2N and a molecular weight of 173.21 g/mol. Its IUPAC name is 4-tert-butyl-2-(difluoromethyl)-2H-pyrrole.

Molecular Properties

Compound Name4-tert-butyl-2-(difluoromethyl)-2H-pyrrole
PubChem CID169294432
Molecular FormulaC9H13F2N
Molecular Weight173.21 g/mol
Exact Mass173.10
IUPAC Name4-tert-butyl-2-(difluoromethyl)-2H-pyrrole
SMILESCC(C)(C)C1=CC(C(F)F)N=C1
InChIInChI=1S/C9H13F2N/c1-9(2,3)6-4-7(8(10)11)12-5-6/h4-5,7-8H,1-3H3
InChIKeyAAWWLYZSVHEXEF-UHFFFAOYSA-N
XLogP2.68
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(difluoromethyl)-2H-pyrrole?
The IUPAC name of 4-tert-butyl-2-(difluoromethyl)-2H-pyrrole (CID 169294432) is 4-tert-butyl-2-(difluoromethyl)-2H-pyrrole.
What is the SMILES notation for 4-tert-butyl-2-(difluoromethyl)-2H-pyrrole?
The canonical SMILES for 4-tert-butyl-2-(difluoromethyl)-2H-pyrrole is CC(C)(C)C1=CC(C(F)F)N=C1.
What is the InChIKey of 4-tert-butyl-2-(difluoromethyl)-2H-pyrrole?
The InChIKey is AAWWLYZSVHEXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N/c1-9(2,3)6-4-7(8(10)11)12-5-6/h4-5,7-8H,1-3H3.
What are the key properties of 4-tert-butyl-2-(difluoromethyl)-2H-pyrrole?
4-tert-butyl-2-(difluoromethyl)-2H-pyrrole has a molecular weight of 173.21 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(difluoromethyl)-2H-pyrrole is sourced from PubChem (CID 169294432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).