(3R)-5-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-1-oxido-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium

C18H13BrCl2F3NO — CID 102494376

IUPAC(3R)-5-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-1-oxido-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium
SMILESCc1cc(C2=[N+]([O-])C[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Br
InChIInChI=1S/C18H13BrCl2F3NO/c1-10-4-11(2-3-15(10)19)16-8-17(9-25(16)26,18(22,23)24)12-5-13(20)7-14(21)6-12/h2-7H,8-9H2,1H3/t17-/m0/s1
InChIKeyDFEJRVPMJIAOEW-KRWDZBQOSA-N
MW467.11 g/mol
LogP6.27
Rot. Bonds2

About (3R)-5-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-1-oxido-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium

(3R)-5-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-1-oxido-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium (PubChem CID 102494376) has the molecular formula C18H13BrCl2F3NO and a molecular weight of 467.11 g/mol. Its IUPAC name is (3R)-5-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-1-oxido-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium.

Molecular Properties

Compound Name(3R)-5-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-1-oxido-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium
PubChem CID102494376
Molecular FormulaC18H13BrCl2F3NO
Molecular Weight467.11 g/mol
Exact Mass464.95
IUPAC Name(3R)-5-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-1-oxido-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium
SMILESCc1cc(C2=[N+]([O-])C[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Br
InChIInChI=1S/C18H13BrCl2F3NO/c1-10-4-11(2-3-15(10)19)16-8-17(9-25(16)26,18(22,23)24)12-5-13(20)7-14(21)6-12/h2-7H,8-9H2,1H3/t17-/m0/s1
InChIKeyDFEJRVPMJIAOEW-KRWDZBQOSA-N
XLogP6.27
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.11
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', '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)-1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium
CID 56942003
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
2-(4-bromo-3-methyl-phenyl)-4-(3,5-dichloro-phenyl)-4-trifluoromethyl-3,4-dihydro-2H-pyrrole
CID 86658983
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
3-(4-Bromo-3-methyl-phenyl)-5-(3,5-dichloro-phenyl)-5-trifluoromethyl-4,5-dihydro-isothiazole
CID 89444536
N-[(E)-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enylidene]hydroxylamine
CID 90339469
(NZ)-N-[(E)-2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-5,5,5-trifluoropent-3-enylidene]hydroxylamine
CID 90339680
(4R)-2-(3-Methyl-4-bromophenyl)-4beta-(3,5-dichlorophenyl)-4-(trifluoromethyl)-1-pyrroline
CID 102494378
5-(3-Bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
CID 123465711

Frequently Asked Questions

What is the IUPAC name of (3R)-5-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-1-oxido-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium?
The IUPAC name of (3R)-5-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-1-oxido-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium (CID 102494376) is (3R)-5-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-1-oxido-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium.
What is the SMILES notation for (3R)-5-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-1-oxido-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium?
The canonical SMILES for (3R)-5-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-1-oxido-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium is Cc1cc(C2=[N+]([O-])C[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Br.
What is the InChIKey of (3R)-5-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-1-oxido-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium?
The InChIKey is DFEJRVPMJIAOEW-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H13BrCl2F3NO/c1-10-4-11(2-3-15(10)19)16-8-17(9-25(16)26,18(22,23)24)12-5-13(20)7-14(21)6-12/h2-7H,8-9H2,1H3/t17-/m0/s1.
What are the key properties of (3R)-5-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-1-oxido-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium?
(3R)-5-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-1-oxido-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium has a molecular weight of 467.11 g/mol, XLogP of 6.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-1-oxido-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium is sourced from PubChem (CID 102494376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).