5-(3-bromo-4-fluorophenyl)-3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrole

C17H12BrCl3FN — CID 123521609

IUPAC5-(3-bromo-4-fluorophenyl)-3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrole
SMILESCC1(c2cc(Cl)c(Cl)c(Cl)c2)CN=C(c2ccc(F)c(Br)c2)C1
InChIInChI=1S/C17H12BrCl3FN/c1-17(10-5-12(19)16(21)13(20)6-10)7-15(23-8-17)9-2-3-14(22)11(18)4-9/h2-6H,7-8H2,1H3
InChIKeyBNESFRPMYMSZJD-UHFFFAOYSA-N
MW435.55 g/mol
LogP6.70
Rot. Bonds2

About 5-(3-bromo-4-fluorophenyl)-3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrole

5-(3-bromo-4-fluorophenyl)-3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrole (PubChem CID 123521609) has the molecular formula C17H12BrCl3FN and a molecular weight of 435.55 g/mol. Its IUPAC name is 5-(3-bromo-4-fluorophenyl)-3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrole.

Molecular Properties

Compound Name5-(3-bromo-4-fluorophenyl)-3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrole
PubChem CID123521609
Molecular FormulaC17H12BrCl3FN
Molecular Weight435.55 g/mol
Exact Mass432.92
IUPAC Name5-(3-bromo-4-fluorophenyl)-3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrole
SMILESCC1(c2cc(Cl)c(Cl)c(Cl)c2)CN=C(c2ccc(F)c(Br)c2)C1
InChIInChI=1S/C17H12BrCl3FN/c1-17(10-5-12(19)16(21)13(20)6-10)7-15(23-8-17)9-2-3-14(22)11(18)4-9/h2-6H,7-8H2,1H3
InChIKeyBNESFRPMYMSZJD-UHFFFAOYSA-N
XLogP6.70
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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
5-[3-Bromo-4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
CID 58092106
2-(4-bromophenyl)-4-(3,5-dichlorophenyl)-4-trifluoromethyl-4,5-dihydro-3H-pyrrole
CID 86648072
5-(4-Bromo-3-methyl-phenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
CID 86691046
5-(4-bromo-3-chloro-phenyl)-3-(3,5-dichloro-phenyl)-3-trifluoromethyl-3,4-dihydro-2H-pyrrole
CID 86691048
2-Bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile
CID 87090854
1-[5-(3-Bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-4-yl]ethanone
CID 88891003
1-[(3S,4R)-5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-4-yl]ethanone
CID 88891006

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-fluorophenyl)-3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrole?
The IUPAC name of 5-(3-bromo-4-fluorophenyl)-3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrole (CID 123521609) is 5-(3-bromo-4-fluorophenyl)-3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrole.
What is the SMILES notation for 5-(3-bromo-4-fluorophenyl)-3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrole?
The canonical SMILES for 5-(3-bromo-4-fluorophenyl)-3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrole is CC1(c2cc(Cl)c(Cl)c(Cl)c2)CN=C(c2ccc(F)c(Br)c2)C1.
What is the InChIKey of 5-(3-bromo-4-fluorophenyl)-3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrole?
The InChIKey is BNESFRPMYMSZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrCl3FN/c1-17(10-5-12(19)16(21)13(20)6-10)7-15(23-8-17)9-2-3-14(22)11(18)4-9/h2-6H,7-8H2,1H3.
What are the key properties of 5-(3-bromo-4-fluorophenyl)-3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrole?
5-(3-bromo-4-fluorophenyl)-3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrole has a molecular weight of 435.55 g/mol, XLogP of 6.70, 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-fluorophenyl)-3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrole is sourced from PubChem (CID 123521609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).