[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl 3,3,3-trifluoropropanoate

C21H14Cl3F6NO2 — CID 143842883

IUPAC[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl 3,3,3-trifluoropropanoate
SMILESO=C(CC(F)(F)F)OCc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C21H14Cl3F6NO2/c22-14-5-13(6-15(23)18(14)24)19(21(28,29)30)7-16(31-10-19)12-3-1-11(2-4-12)9-33-17(32)8-20(25,26)27/h1-6H,7-10H2
InChIKeyOQZSIPLEQILKCQ-UHFFFAOYSA-N
MW532.70 g/mol
LogP7.34
Rot. Bonds5

About [4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl 3,3,3-trifluoropropanoate

[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl 3,3,3-trifluoropropanoate (PubChem CID 143842883) has the molecular formula C21H14Cl3F6NO2 and a molecular weight of 532.70 g/mol. Its IUPAC name is [4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl 3,3,3-trifluoropropanoate.

Molecular Properties

Compound Name[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl 3,3,3-trifluoropropanoate
PubChem CID143842883
Molecular FormulaC21H14Cl3F6NO2
Molecular Weight532.70 g/mol
Exact Mass531.00
IUPAC Name[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl 3,3,3-trifluoropropanoate
SMILESO=C(CC(F)(F)F)OCc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C21H14Cl3F6NO2/c22-14-5-13(6-15(23)18(14)24)19(21(28,29)30)7-16(31-10-19)12-3-1-11(2-4-12)9-33-17(32)8-20(25,26)27/h1-6H,7-10H2
InChIKeyOQZSIPLEQILKCQ-UHFFFAOYSA-N
XLogP7.34
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.70
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl 3,3,3-trifluoropropanoate?
The IUPAC name of [4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl 3,3,3-trifluoropropanoate (CID 143842883) is [4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl 3,3,3-trifluoropropanoate.
What is the SMILES notation for [4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl 3,3,3-trifluoropropanoate?
The canonical SMILES for [4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl 3,3,3-trifluoropropanoate is O=C(CC(F)(F)F)OCc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of [4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl 3,3,3-trifluoropropanoate?
The InChIKey is OQZSIPLEQILKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl3F6NO2/c22-14-5-13(6-15(23)18(14)24)19(21(28,29)30)7-16(31-10-19)12-3-1-11(2-4-12)9-33-17(32)8-20(25,26)27/h1-6H,7-10H2.
What are the key properties of [4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl 3,3,3-trifluoropropanoate?
[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl 3,3,3-trifluoropropanoate has a molecular weight of 532.70 g/mol, XLogP of 7.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl 3,3,3-trifluoropropanoate is sourced from PubChem (CID 143842883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).