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

C17H9BrCl3F4N — CID 58077615

IUPAC(3S)-5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
SMILESFc1ccc(C2=NC[C@](c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C17H9BrCl3F4N/c18-10-3-8(1-2-13(10)22)14-6-16(7-26-14,17(23,24)25)9-4-11(19)15(21)12(20)5-9/h1-5H,6-7H2/t16-/m1/s1
InChIKeyAOTVTEXIPHXDGD-MRXNPFEDSA-N
MW489.52 g/mol
LogP7.24
Rot. Bonds2

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

(3S)-5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole (PubChem CID 58077615) has the molecular formula C17H9BrCl3F4N and a molecular weight of 489.52 g/mol. Its IUPAC name is (3S)-5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole.

Molecular Properties

Compound Name(3S)-5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
PubChem CID58077615
Molecular FormulaC17H9BrCl3F4N
Molecular Weight489.52 g/mol
Exact Mass486.89
IUPAC Name(3S)-5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
SMILESFc1ccc(C2=NC[C@](c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C17H9BrCl3F4N/c18-10-3-8(1-2-13(10)22)14-6-16(7-26-14,17(23,24)25)9-4-11(19)15(21)12(20)5-9/h1-5H,6-7H2/t16-/m1/s1
InChIKeyAOTVTEXIPHXDGD-MRXNPFEDSA-N
XLogP7.24
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.52
LogP ≤ 57.24
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
2-(3-bromo-4-fluorophenyl)-4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydro-2H-pyrrole
CID 58092082
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
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
5-(3-Chloro-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
CID 86715970
2-Bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile
CID 87090854

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
The IUPAC name of (3S)-5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole (CID 58077615) is (3S)-5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole.
What is the SMILES notation for (3S)-5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
The canonical SMILES for (3S)-5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole is Fc1ccc(C2=NC[C@](c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1Br.
What is the InChIKey of (3S)-5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
The InChIKey is AOTVTEXIPHXDGD-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H9BrCl3F4N/c18-10-3-8(1-2-13(10)22)14-6-16(7-26-14,17(23,24)25)9-4-11(19)15(21)12(20)5-9/h1-5H,6-7H2/t16-/m1/s1.
What are the key properties of (3S)-5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
(3S)-5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole has a molecular weight of 489.52 g/mol, XLogP of 7.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole is sourced from PubChem (CID 58077615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).