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

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

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Related Compounds

(3R,5S)-5-(2-fluoro-6-propan-2-yloxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69082279
1-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-2-one
CID 116624187
2,4-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole
CID 152523745
1-(chloromethyl)-3-fluoro-2-[4-(trifluoromethoxy)phenyl]benzene
CID 134620016
4-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-2-one
CID 115614090
(3S,5S)-3-chloro-5-(2-fluoro-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69082773
(3S,5S)-3-fluoro-5-(2-fluoro-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69080086
6-(2-fluoro-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one
CID 69083745
1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole
CID 11292068
1-(propan-2-yloxymethyl)-4-(trifluoromethoxy)benzene
CID 91726745
4-(2,4-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole
CID 12973071
(3R,5S)-5-(2-ethoxy-6-fluorophenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69083541

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).