3-[4-(3,3-difluoroheptyl)-3-methylphenyl]-5-[2-(2,2,2-trifluoroethyl)phenyl]-2H-pyrrole

C26H28F5N — CID 71017365

IUPAC3-[4-(3,3-difluoroheptyl)-3-methylphenyl]-5-[2-(2,2,2-trifluoroethyl)phenyl]-2H-pyrrole
SMILESCCCCC(F)(F)CCc1ccc(C2=CC(c3ccccc3CC(F)(F)F)=NC2)cc1C
InChIInChI=1S/C26H28F5N/c1-3-4-12-25(27,28)13-11-19-9-10-20(14-18(19)2)22-15-24(32-17-22)23-8-6-5-7-21(23)16-26(29,30)31/h5-10,14-15H,3-4,11-13,16-17H2,1-2H3
InChIKeyFEKVRFQGQNQLNU-UHFFFAOYSA-N
MW449.51 g/mol
LogP7.74
Rot. Bonds9

About 3-[4-(3,3-difluoroheptyl)-3-methylphenyl]-5-[2-(2,2,2-trifluoroethyl)phenyl]-2H-pyrrole

3-[4-(3,3-difluoroheptyl)-3-methylphenyl]-5-[2-(2,2,2-trifluoroethyl)phenyl]-2H-pyrrole (PubChem CID 71017365) has the molecular formula C26H28F5N and a molecular weight of 449.51 g/mol. Its IUPAC name is 3-[4-(3,3-difluoroheptyl)-3-methylphenyl]-5-[2-(2,2,2-trifluoroethyl)phenyl]-2H-pyrrole.

Molecular Properties

Compound Name3-[4-(3,3-difluoroheptyl)-3-methylphenyl]-5-[2-(2,2,2-trifluoroethyl)phenyl]-2H-pyrrole
PubChem CID71017365
Molecular FormulaC26H28F5N
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name3-[4-(3,3-difluoroheptyl)-3-methylphenyl]-5-[2-(2,2,2-trifluoroethyl)phenyl]-2H-pyrrole
SMILESCCCCC(F)(F)CCc1ccc(C2=CC(c3ccccc3CC(F)(F)F)=NC2)cc1C
InChIInChI=1S/C26H28F5N/c1-3-4-12-25(27,28)13-11-19-9-10-20(14-18(19)2)22-15-24(32-17-22)23-8-6-5-7-21(23)16-26(29,30)31/h5-10,14-15H,3-4,11-13,16-17H2,1-2H3
InChIKeyFEKVRFQGQNQLNU-UHFFFAOYSA-N
XLogP7.74
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,3-difluoroheptyl)-3-methylphenyl]-5-[2-(2,2,2-trifluoroethyl)phenyl]-2H-pyrrole?
The IUPAC name of 3-[4-(3,3-difluoroheptyl)-3-methylphenyl]-5-[2-(2,2,2-trifluoroethyl)phenyl]-2H-pyrrole (CID 71017365) is 3-[4-(3,3-difluoroheptyl)-3-methylphenyl]-5-[2-(2,2,2-trifluoroethyl)phenyl]-2H-pyrrole.
What is the SMILES notation for 3-[4-(3,3-difluoroheptyl)-3-methylphenyl]-5-[2-(2,2,2-trifluoroethyl)phenyl]-2H-pyrrole?
The canonical SMILES for 3-[4-(3,3-difluoroheptyl)-3-methylphenyl]-5-[2-(2,2,2-trifluoroethyl)phenyl]-2H-pyrrole is CCCCC(F)(F)CCc1ccc(C2=CC(c3ccccc3CC(F)(F)F)=NC2)cc1C.
What is the InChIKey of 3-[4-(3,3-difluoroheptyl)-3-methylphenyl]-5-[2-(2,2,2-trifluoroethyl)phenyl]-2H-pyrrole?
The InChIKey is FEKVRFQGQNQLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F5N/c1-3-4-12-25(27,28)13-11-19-9-10-20(14-18(19)2)22-15-24(32-17-22)23-8-6-5-7-21(23)16-26(29,30)31/h5-10,14-15H,3-4,11-13,16-17H2,1-2H3.
What are the key properties of 3-[4-(3,3-difluoroheptyl)-3-methylphenyl]-5-[2-(2,2,2-trifluoroethyl)phenyl]-2H-pyrrole?
3-[4-(3,3-difluoroheptyl)-3-methylphenyl]-5-[2-(2,2,2-trifluoroethyl)phenyl]-2H-pyrrole has a molecular weight of 449.51 g/mol, XLogP of 7.74, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,3-difluoroheptyl)-3-methylphenyl]-5-[2-(2,2,2-trifluoroethyl)phenyl]-2H-pyrrole is sourced from PubChem (CID 71017365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).