5-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole

C18H13BrCl2F3N — CID 123465711

IUPAC5-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
SMILESCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C18H13BrCl2F3N/c1-10-2-3-11(4-15(10)19)16-8-17(9-25-16,18(22,23)24)12-5-13(20)7-14(21)6-12/h2-7H,8-9H2,1H3
InChIKeyVFRGNNUETCIGFZ-UHFFFAOYSA-N
MW451.11 g/mol
LogP6.76
Rot. Bonds2

About 5-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole

5-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole (PubChem CID 123465711) has the molecular formula C18H13BrCl2F3N and a molecular weight of 451.11 g/mol. Its IUPAC name is 5-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole.

Molecular Properties

Compound Name5-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
PubChem CID123465711
Molecular FormulaC18H13BrCl2F3N
Molecular Weight451.11 g/mol
Exact Mass448.96
IUPAC Name5-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
SMILESCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C18H13BrCl2F3N/c1-10-2-3-11(4-15(10)19)16-8-17(9-25-16,18(22,23)24)12-5-13(20)7-14(21)6-12/h2-7H,8-9H2,1H3
InChIKeyVFRGNNUETCIGFZ-UHFFFAOYSA-N
XLogP6.76
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.11
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole
CID 45257781
5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole
CID 54589407
5-(3-Bromo-4-fluorophenyl)-1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium
CID 56942003
(3R)-5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
CID 58077609
(3S)-5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole
CID 58077615
2-(3-bromo-4-fluorophenyl)-4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydro-2H-pyrrole
CID 58092082
4-[2-Bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one
CID 58092095
5-[3-Bromo-4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
CID 58092106
2-(4-aminomethyl-3-bromophenyl)-4-(3,5-dichlorophenyl)-4-trifluoromethyl-4,5-dihydro-3H-pyrrole
CID 58092109
N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide
CID 58092110
2-(4-bromophenyl)-4-(3,5-dichlorophenyl)-4-trifluoromethyl-4,5-dihydro-3H-pyrrole
CID 86648072
2-(4-bromo-3-methyl-phenyl)-4-(3,5-dichloro-phenyl)-4-trifluoromethyl-3,4-dihydro-2H-pyrrole
CID 86658983

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
The IUPAC name of 5-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole (CID 123465711) is 5-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole.
What is the SMILES notation for 5-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
The canonical SMILES for 5-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole is Cc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br.
What is the InChIKey of 5-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
The InChIKey is VFRGNNUETCIGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrCl2F3N/c1-10-2-3-11(4-15(10)19)16-8-17(9-25-16,18(22,23)24)12-5-13(20)7-14(21)6-12/h2-7H,8-9H2,1H3.
What are the key properties of 5-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
5-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole has a molecular weight of 451.11 g/mol, XLogP of 6.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole is sourced from PubChem (CID 123465711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).