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

C18H13BrCl2F3N — CID 86691046

IUPAC5-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
SMILESCc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Br
InChIInChI=1S/C18H13BrCl2F3N/c1-10-4-11(2-3-15(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
InChIKeyVDDSMRICBKHINI-UHFFFAOYSA-N
MW451.11 g/mol
LogP6.76
Rot. Bonds2

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

5-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole (PubChem CID 86691046) has the molecular formula C18H13BrCl2F3N and a molecular weight of 451.11 g/mol. Its IUPAC name is 5-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole.

Molecular Properties

Compound Name5-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
PubChem CID86691046
Molecular FormulaC18H13BrCl2F3N
Molecular Weight451.11 g/mol
Exact Mass448.96
IUPAC Name5-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
SMILESCc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Br
InChIInChI=1S/C18H13BrCl2F3N/c1-10-4-11(2-3-15(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
InChIKeyVDDSMRICBKHINI-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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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
The IUPAC name of 5-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole (CID 86691046) is 5-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole.
What is the SMILES notation for 5-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
The canonical SMILES for 5-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole is Cc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Br.
What is the InChIKey of 5-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
The InChIKey is VDDSMRICBKHINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrCl2F3N/c1-10-4-11(2-3-15(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-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
5-(4-bromo-3-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-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole is sourced from PubChem (CID 86691046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).