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

C18H13BrCl2F3N — CID 86658983

IUPAC2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole
SMILESCc1cc(C2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C=N2)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/h2-7,9,16H,8H2,1H3
InChIKeyQQEBJIOTQYZRQX-UHFFFAOYSA-N
MW451.11 g/mol
LogP7.08
Rot. Bonds2

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

2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole (PubChem CID 86658983) has the molecular formula C18H13BrCl2F3N and a molecular weight of 451.11 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole
PubChem CID86658983
Molecular FormulaC18H13BrCl2F3N
Molecular Weight451.11 g/mol
Exact Mass448.96
IUPAC Name2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole
SMILESCc1cc(C2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C=N2)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/h2-7,9,16H,8H2,1H3
InChIKeyQQEBJIOTQYZRQX-UHFFFAOYSA-N
XLogP7.08
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 ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole?
The IUPAC name of 2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole (CID 86658983) is 2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole.
What is the SMILES notation for 2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole?
The canonical SMILES for 2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole is Cc1cc(C2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C=N2)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole?
The InChIKey is QQEBJIOTQYZRQX-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/h2-7,9,16H,8H2,1H3.
What are the key properties of 2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole?
2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole has a molecular weight of 451.11 g/mol, XLogP of 7.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole is sourced from PubChem (CID 86658983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).