[2-bromo-4-[3-(3,5-dibromophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate

C20H15Br3F3NO2 — CID 87167175

IUPAC[2-bromo-4-[3-(3,5-dibromophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(C2=NCC(c3cc(Br)cc(Br)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C20H15Br3F3NO2/c1-11(28)29-9-13-3-2-12(4-17(13)23)18-8-19(10-27-18,20(24,25)26)14-5-15(21)7-16(22)6-14/h2-7H,8-10H2,1H3
InChIKeyYNMQFPXEEWMOST-UHFFFAOYSA-N
MW598.05 g/mol
LogP6.73
Rot. Bonds4

About [2-bromo-4-[3-(3,5-dibromophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate

[2-bromo-4-[3-(3,5-dibromophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate (PubChem CID 87167175) has the molecular formula C20H15Br3F3NO2 and a molecular weight of 598.05 g/mol. Its IUPAC name is [2-bromo-4-[3-(3,5-dibromophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-bromo-4-[3-(3,5-dibromophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate
PubChem CID87167175
Molecular FormulaC20H15Br3F3NO2
Molecular Weight598.05 g/mol
Exact Mass594.86
IUPAC Name[2-bromo-4-[3-(3,5-dibromophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(C2=NCC(c3cc(Br)cc(Br)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C20H15Br3F3NO2/c1-11(28)29-9-13-3-2-12(4-17(13)23)18-8-19(10-27-18,20(24,25)26)14-5-15(21)7-16(22)6-14/h2-7H,8-10H2,1H3
InChIKeyYNMQFPXEEWMOST-UHFFFAOYSA-N
XLogP6.73
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.05
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[3-(3,5-dibromophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate?
The IUPAC name of [2-bromo-4-[3-(3,5-dibromophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate (CID 87167175) is [2-bromo-4-[3-(3,5-dibromophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate.
What is the SMILES notation for [2-bromo-4-[3-(3,5-dibromophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate?
The canonical SMILES for [2-bromo-4-[3-(3,5-dibromophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate is CC(=O)OCc1ccc(C2=NCC(c3cc(Br)cc(Br)c3)(C(F)(F)F)C2)cc1Br.
What is the InChIKey of [2-bromo-4-[3-(3,5-dibromophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate?
The InChIKey is YNMQFPXEEWMOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Br3F3NO2/c1-11(28)29-9-13-3-2-12(4-17(13)23)18-8-19(10-27-18,20(24,25)26)14-5-15(21)7-16(22)6-14/h2-7H,8-10H2,1H3.
What are the key properties of [2-bromo-4-[3-(3,5-dibromophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate?
[2-bromo-4-[3-(3,5-dibromophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate has a molecular weight of 598.05 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[3-(3,5-dibromophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate is sourced from PubChem (CID 87167175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).