2-(4-tert-butylphenyl)-5-(2-fluorophenyl)-3,4-dihydro-2H-pyrrole

C20H22FN — CID 58915256

IUPAC2-(4-tert-butylphenyl)-5-(2-fluorophenyl)-3,4-dihydro-2H-pyrrole
SMILESCC(C)(C)c1ccc(C2CCC(c3ccccc3F)=N2)cc1
InChIInChI=1S/C20H22FN/c1-20(2,3)15-10-8-14(9-11-15)18-12-13-19(22-18)16-6-4-5-7-17(16)21/h4-11,18H,12-13H2,1-3H3
InChIKeyVPAUAYZWAUJSRW-UHFFFAOYSA-N
MW295.40 g/mol
LogP5.45
Rot. Bonds2

About 2-(4-tert-butylphenyl)-5-(2-fluorophenyl)-3,4-dihydro-2H-pyrrole

2-(4-tert-butylphenyl)-5-(2-fluorophenyl)-3,4-dihydro-2H-pyrrole (PubChem CID 58915256) has the molecular formula C20H22FN and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-(2-fluorophenyl)-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-(2-fluorophenyl)-3,4-dihydro-2H-pyrrole
PubChem CID58915256
Molecular FormulaC20H22FN
Molecular Weight295.40 g/mol
Exact Mass295.17
IUPAC Name2-(4-tert-butylphenyl)-5-(2-fluorophenyl)-3,4-dihydro-2H-pyrrole
SMILESCC(C)(C)c1ccc(C2CCC(c3ccccc3F)=N2)cc1
InChIInChI=1S/C20H22FN/c1-20(2,3)15-10-8-14(9-11-15)18-12-13-19(22-18)16-6-4-5-7-17(16)21/h4-11,18H,12-13H2,1-3H3
InChIKeyVPAUAYZWAUJSRW-UHFFFAOYSA-N
XLogP5.45
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.40
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-(2-fluorophenyl)-3,4-dihydro-2H-pyrrole?
The IUPAC name of 2-(4-tert-butylphenyl)-5-(2-fluorophenyl)-3,4-dihydro-2H-pyrrole (CID 58915256) is 2-(4-tert-butylphenyl)-5-(2-fluorophenyl)-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-(2-fluorophenyl)-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-(2-fluorophenyl)-3,4-dihydro-2H-pyrrole is CC(C)(C)c1ccc(C2CCC(c3ccccc3F)=N2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-(2-fluorophenyl)-3,4-dihydro-2H-pyrrole?
The InChIKey is VPAUAYZWAUJSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN/c1-20(2,3)15-10-8-14(9-11-15)18-12-13-19(22-18)16-6-4-5-7-17(16)21/h4-11,18H,12-13H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-5-(2-fluorophenyl)-3,4-dihydro-2H-pyrrole?
2-(4-tert-butylphenyl)-5-(2-fluorophenyl)-3,4-dihydro-2H-pyrrole has a molecular weight of 295.40 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-(2-fluorophenyl)-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 58915256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).