5-(3,5-ditert-butyl-2-methylphenyl)-3-[2-(1,1-difluoroethyl)-6-(2-fluoropropan-2-yl)phenyl]-2H-pyrrole

C30H38F3N — CID 135232946

IUPAC5-(3,5-ditert-butyl-2-methylphenyl)-3-[2-(1,1-difluoroethyl)-6-(2-fluoropropan-2-yl)phenyl]-2H-pyrrole
SMILESCc1c(C2=NCC(c3c(C(C)(C)F)cccc3C(C)(F)F)=C2)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C30H38F3N/c1-18-21(15-20(27(2,3)4)16-24(18)28(5,6)7)25-14-19(17-34-25)26-22(29(8,9)31)12-11-13-23(26)30(10,32)33/h11-16H,17H2,1-10H3
InChIKeyIQJUNROKQUOJNV-UHFFFAOYSA-N
MW469.64 g/mol
LogP8.79
Rot. Bonds4

About 5-(3,5-ditert-butyl-2-methylphenyl)-3-[2-(1,1-difluoroethyl)-6-(2-fluoropropan-2-yl)phenyl]-2H-pyrrole

5-(3,5-ditert-butyl-2-methylphenyl)-3-[2-(1,1-difluoroethyl)-6-(2-fluoropropan-2-yl)phenyl]-2H-pyrrole (PubChem CID 135232946) has the molecular formula C30H38F3N and a molecular weight of 469.64 g/mol. Its IUPAC name is 5-(3,5-ditert-butyl-2-methylphenyl)-3-[2-(1,1-difluoroethyl)-6-(2-fluoropropan-2-yl)phenyl]-2H-pyrrole.

Molecular Properties

Compound Name5-(3,5-ditert-butyl-2-methylphenyl)-3-[2-(1,1-difluoroethyl)-6-(2-fluoropropan-2-yl)phenyl]-2H-pyrrole
PubChem CID135232946
Molecular FormulaC30H38F3N
Molecular Weight469.64 g/mol
Exact Mass469.30
IUPAC Name5-(3,5-ditert-butyl-2-methylphenyl)-3-[2-(1,1-difluoroethyl)-6-(2-fluoropropan-2-yl)phenyl]-2H-pyrrole
SMILESCc1c(C2=NCC(c3c(C(C)(C)F)cccc3C(C)(F)F)=C2)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C30H38F3N/c1-18-21(15-20(27(2,3)4)16-24(18)28(5,6)7)25-14-19(17-34-25)26-22(29(8,9)31)12-11-13-23(26)30(10,32)33/h11-16H,17H2,1-10H3
InChIKeyIQJUNROKQUOJNV-UHFFFAOYSA-N
XLogP8.79
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.64
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-ditert-butyl-2-methylphenyl)-3-[2-(1,1-difluoroethyl)-6-(2-fluoropropan-2-yl)phenyl]-2H-pyrrole?
The IUPAC name of 5-(3,5-ditert-butyl-2-methylphenyl)-3-[2-(1,1-difluoroethyl)-6-(2-fluoropropan-2-yl)phenyl]-2H-pyrrole (CID 135232946) is 5-(3,5-ditert-butyl-2-methylphenyl)-3-[2-(1,1-difluoroethyl)-6-(2-fluoropropan-2-yl)phenyl]-2H-pyrrole.
What is the SMILES notation for 5-(3,5-ditert-butyl-2-methylphenyl)-3-[2-(1,1-difluoroethyl)-6-(2-fluoropropan-2-yl)phenyl]-2H-pyrrole?
The canonical SMILES for 5-(3,5-ditert-butyl-2-methylphenyl)-3-[2-(1,1-difluoroethyl)-6-(2-fluoropropan-2-yl)phenyl]-2H-pyrrole is Cc1c(C2=NCC(c3c(C(C)(C)F)cccc3C(C)(F)F)=C2)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 5-(3,5-ditert-butyl-2-methylphenyl)-3-[2-(1,1-difluoroethyl)-6-(2-fluoropropan-2-yl)phenyl]-2H-pyrrole?
The InChIKey is IQJUNROKQUOJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N/c1-18-21(15-20(27(2,3)4)16-24(18)28(5,6)7)25-14-19(17-34-25)26-22(29(8,9)31)12-11-13-23(26)30(10,32)33/h11-16H,17H2,1-10H3.
What are the key properties of 5-(3,5-ditert-butyl-2-methylphenyl)-3-[2-(1,1-difluoroethyl)-6-(2-fluoropropan-2-yl)phenyl]-2H-pyrrole?
5-(3,5-ditert-butyl-2-methylphenyl)-3-[2-(1,1-difluoroethyl)-6-(2-fluoropropan-2-yl)phenyl]-2H-pyrrole has a molecular weight of 469.64 g/mol, XLogP of 8.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-ditert-butyl-2-methylphenyl)-3-[2-(1,1-difluoroethyl)-6-(2-fluoropropan-2-yl)phenyl]-2H-pyrrole is sourced from PubChem (CID 135232946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).