4-fluoro-2-(2-fluoro-6-propan-2-yloxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole

C21H18F5NO2 — CID 141328719

IUPAC4-fluoro-2-(2-fluoro-6-propan-2-yloxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole
SMILESCC(C)Oc1cccc(F)c1-c1cc(F)cn1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H18F5NO2/c1-13(2)28-19-5-3-4-17(23)20(19)18-10-15(22)12-27(18)11-14-6-8-16(9-7-14)29-21(24,25)26/h3-10,12-13H,11H2,1-2H3
InChIKeyFJRGEOAQQHKKNM-UHFFFAOYSA-N
MW411.37 g/mol
LogP6.17
Rot. Bonds6

About 4-fluoro-2-(2-fluoro-6-propan-2-yloxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole

4-fluoro-2-(2-fluoro-6-propan-2-yloxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole (PubChem CID 141328719) has the molecular formula C21H18F5NO2 and a molecular weight of 411.37 g/mol. Its IUPAC name is 4-fluoro-2-(2-fluoro-6-propan-2-yloxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole.

Molecular Properties

Compound Name4-fluoro-2-(2-fluoro-6-propan-2-yloxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole
PubChem CID141328719
Molecular FormulaC21H18F5NO2
Molecular Weight411.37 g/mol
Exact Mass411.13
IUPAC Name4-fluoro-2-(2-fluoro-6-propan-2-yloxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole
SMILESCC(C)Oc1cccc(F)c1-c1cc(F)cn1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H18F5NO2/c1-13(2)28-19-5-3-4-17(23)20(19)18-10-15(22)12-27(18)11-14-6-8-16(9-7-14)29-21(24,25)26/h3-10,12-13H,11H2,1-2H3
InChIKeyFJRGEOAQQHKKNM-UHFFFAOYSA-N
XLogP6.17
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.37
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(2-fluoro-6-propan-2-yloxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole?
The IUPAC name of 4-fluoro-2-(2-fluoro-6-propan-2-yloxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole (CID 141328719) is 4-fluoro-2-(2-fluoro-6-propan-2-yloxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole.
What is the SMILES notation for 4-fluoro-2-(2-fluoro-6-propan-2-yloxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole?
The canonical SMILES for 4-fluoro-2-(2-fluoro-6-propan-2-yloxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole is CC(C)Oc1cccc(F)c1-c1cc(F)cn1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-fluoro-2-(2-fluoro-6-propan-2-yloxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole?
The InChIKey is FJRGEOAQQHKKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5NO2/c1-13(2)28-19-5-3-4-17(23)20(19)18-10-15(22)12-27(18)11-14-6-8-16(9-7-14)29-21(24,25)26/h3-10,12-13H,11H2,1-2H3.
What are the key properties of 4-fluoro-2-(2-fluoro-6-propan-2-yloxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole?
4-fluoro-2-(2-fluoro-6-propan-2-yloxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole has a molecular weight of 411.37 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(2-fluoro-6-propan-2-yloxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole is sourced from PubChem (CID 141328719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).