4-chloro-2-(3-fluoro-2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole

C20H16ClF4NO3 — CID 141328804

IUPAC4-chloro-2-(3-fluoro-2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole
SMILESCOc1ccc(F)c(OC)c1-c1cc(Cl)cn1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H16ClF4NO3/c1-27-17-8-7-15(22)19(28-2)18(17)16-9-13(21)11-26(16)10-12-3-5-14(6-4-12)29-20(23,24)25/h3-9,11H,10H2,1-2H3
InChIKeyABRSMHZJHYJSKF-UHFFFAOYSA-N
MW429.80 g/mol
LogP5.91
Rot. Bonds6

About 4-chloro-2-(3-fluoro-2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole

4-chloro-2-(3-fluoro-2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole (PubChem CID 141328804) has the molecular formula C20H16ClF4NO3 and a molecular weight of 429.80 g/mol. Its IUPAC name is 4-chloro-2-(3-fluoro-2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole.

Molecular Properties

Compound Name4-chloro-2-(3-fluoro-2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole
PubChem CID141328804
Molecular FormulaC20H16ClF4NO3
Molecular Weight429.80 g/mol
Exact Mass429.08
IUPAC Name4-chloro-2-(3-fluoro-2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole
SMILESCOc1ccc(F)c(OC)c1-c1cc(Cl)cn1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H16ClF4NO3/c1-27-17-8-7-15(22)19(28-2)18(17)16-9-13(21)11-26(16)10-12-3-5-14(6-4-12)29-20(23,24)25/h3-9,11H,10H2,1-2H3
InChIKeyABRSMHZJHYJSKF-UHFFFAOYSA-N
XLogP5.91
TPSA32.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.80
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-fluoro-2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole?
The IUPAC name of 4-chloro-2-(3-fluoro-2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole (CID 141328804) is 4-chloro-2-(3-fluoro-2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole.
What is the SMILES notation for 4-chloro-2-(3-fluoro-2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole?
The canonical SMILES for 4-chloro-2-(3-fluoro-2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole is COc1ccc(F)c(OC)c1-c1cc(Cl)cn1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-chloro-2-(3-fluoro-2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole?
The InChIKey is ABRSMHZJHYJSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF4NO3/c1-27-17-8-7-15(22)19(28-2)18(17)16-9-13(21)11-26(16)10-12-3-5-14(6-4-12)29-20(23,24)25/h3-9,11H,10H2,1-2H3.
What are the key properties of 4-chloro-2-(3-fluoro-2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole?
4-chloro-2-(3-fluoro-2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole has a molecular weight of 429.80 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-fluoro-2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole is sourced from PubChem (CID 141328804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).