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

C17H10BrCl2F4N — CID 45257781

IUPAC5-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
SMILESFc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)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/h1-6H,7-8H2
InChIKeyAQNDNUQVHNYAOQ-UHFFFAOYSA-N
MW455.08 g/mol
LogP6.59
Rot. Bonds2

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

5-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole (PubChem CID 45257781) has the molecular formula C17H10BrCl2F4N and a molecular weight of 455.08 g/mol. Its IUPAC name is 5-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole.

Molecular Properties

Compound Name5-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
PubChem CID45257781
Molecular FormulaC17H10BrCl2F4N
Molecular Weight455.08 g/mol
Exact Mass452.93
IUPAC Name5-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
SMILESFc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)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/h1-6H,7-8H2
InChIKeyAQNDNUQVHNYAOQ-UHFFFAOYSA-N
XLogP6.59
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 ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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
5-[3-Bromo-4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
CID 58092106
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
2-(4-Bromophenyl)-4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole
CID 86648073
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
5-(3-Chloro-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
CID 86715970

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
The IUPAC name of 5-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole (CID 45257781) is 5-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole.
What is the SMILES notation for 5-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
The canonical SMILES for 5-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole is Fc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br.
What is the InChIKey of 5-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
The InChIKey is AQNDNUQVHNYAOQ-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/h1-6H,7-8H2.
What are the key properties of 5-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
5-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole has a molecular weight of 455.08 g/mol, XLogP of 6.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole is sourced from PubChem (CID 45257781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).