5-[3-bromo-4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole

C18H12Br2Cl2F3N — CID 58092106

IUPAC5-[3-bromo-4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
SMILESFC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CN=C(c2ccc(CBr)c(Br)c2)C1
InChIInChI=1S/C18H12Br2Cl2F3N/c19-8-11-2-1-10(3-15(11)20)16-7-17(9-26-16,18(23,24)25)12-4-13(21)6-14(22)5-12/h1-6H,7-9H2
InChIKeyVWNHSKNYZCLOLG-UHFFFAOYSA-N
MW530.01 g/mol
LogP7.34
Rot. Bonds3

About 5-[3-bromo-4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole

5-[3-bromo-4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole (PubChem CID 58092106) has the molecular formula C18H12Br2Cl2F3N and a molecular weight of 530.01 g/mol. Its IUPAC name is 5-[3-bromo-4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole.

Molecular Properties

Compound Name5-[3-bromo-4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
PubChem CID58092106
Molecular FormulaC18H12Br2Cl2F3N
Molecular Weight530.01 g/mol
Exact Mass526.87
IUPAC Name5-[3-bromo-4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
SMILESFC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CN=C(c2ccc(CBr)c(Br)c2)C1
InChIInChI=1S/C18H12Br2Cl2F3N/c19-8-11-2-1-10(3-15(11)20)16-7-17(9-26-16,18(23,24)25)12-4-13(21)6-14(22)5-12/h1-6H,7-9H2
InChIKeyVWNHSKNYZCLOLG-UHFFFAOYSA-N
XLogP7.34
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.01
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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
(3S)-5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole
CID 58077615
2-(3-bromo-4-fluorophenyl)-4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydro-2H-pyrrole
CID 58092082
4-[2-Bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one
CID 58092095
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
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 5-[3-bromo-4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
The IUPAC name of 5-[3-bromo-4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole (CID 58092106) is 5-[3-bromo-4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole.
What is the SMILES notation for 5-[3-bromo-4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
The canonical SMILES for 5-[3-bromo-4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole is FC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CN=C(c2ccc(CBr)c(Br)c2)C1.
What is the InChIKey of 5-[3-bromo-4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
The InChIKey is VWNHSKNYZCLOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Br2Cl2F3N/c19-8-11-2-1-10(3-15(11)20)16-7-17(9-26-16,18(23,24)25)12-4-13(21)6-14(22)5-12/h1-6H,7-9H2.
What are the key properties of 5-[3-bromo-4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
5-[3-bromo-4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole has a molecular weight of 530.01 g/mol, XLogP of 7.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole is sourced from PubChem (CID 58092106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).