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

C17H10BrCl2F4N — CID 58092082

IUPAC2-(3-bromo-4-fluorophenyl)-4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole
SMILESFc1ccc(C2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C=N2)cc1Br
InChIInChI=1S/C17H10BrCl2F4N/c18-13-3-9(1-2-14(13)21)15-7-16(8-25-15,17(22,23)24)10-4-11(19)6-12(20)5-10/h1-6,8,15H,7H2
InChIKeyVMZCCRALUFLSJL-UHFFFAOYSA-N
MW455.08 g/mol
LogP6.91
Rot. Bonds2

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

2-(3-bromo-4-fluorophenyl)-4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole (PubChem CID 58092082) has the molecular formula C17H10BrCl2F4N and a molecular weight of 455.08 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole
PubChem CID58092082
Molecular FormulaC17H10BrCl2F4N
Molecular Weight455.08 g/mol
Exact Mass452.93
IUPAC Name2-(3-bromo-4-fluorophenyl)-4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole
SMILESFc1ccc(C2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C=N2)cc1Br
InChIInChI=1S/C17H10BrCl2F4N/c18-13-3-9(1-2-14(13)21)15-7-16(8-25-15,17(22,23)24)10-4-11(19)6-12(20)5-10/h1-6,8,15H,7H2
InChIKeyVMZCCRALUFLSJL-UHFFFAOYSA-N
XLogP6.91
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.08
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole (CID 58092082) is 2-(3-bromo-4-fluorophenyl)-4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole is Fc1ccc(C2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C=N2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole?
The InChIKey is VMZCCRALUFLSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrCl2F4N/c18-13-3-9(1-2-14(13)21)15-7-16(8-25-15,17(22,23)24)10-4-11(19)6-12(20)5-10/h1-6,8,15H,7H2.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole?
2-(3-bromo-4-fluorophenyl)-4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole has a molecular weight of 455.08 g/mol, XLogP of 6.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole is sourced from PubChem (CID 58092082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).