2-(3-bromophenyl)-4-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)pyrrolidine

C17H12BrCl3F3N — CID 174702175

IUPAC2-(3-bromophenyl)-4-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)pyrrolidine
SMILESFC(F)(F)C1(c2cc(Cl)c(Cl)c(Cl)c2)CNC(c2cccc(Br)c2)C1
InChIInChI=1S/C17H12BrCl3F3N/c18-11-3-1-2-9(4-11)14-7-16(8-25-14,17(22,23)24)10-5-12(19)15(21)13(20)6-10/h1-6,14,25H,7-8H2
InChIKeyYFHXNRQZTUFEET-UHFFFAOYSA-N
MW473.55 g/mol
LogP6.94
Rot. Bonds2

About 2-(3-bromophenyl)-4-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)pyrrolidine

2-(3-bromophenyl)-4-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)pyrrolidine (PubChem CID 174702175) has the molecular formula C17H12BrCl3F3N and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)pyrrolidine.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)pyrrolidine
PubChem CID174702175
Molecular FormulaC17H12BrCl3F3N
Molecular Weight473.55 g/mol
Exact Mass470.92
IUPAC Name2-(3-bromophenyl)-4-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)pyrrolidine
SMILESFC(F)(F)C1(c2cc(Cl)c(Cl)c(Cl)c2)CNC(c2cccc(Br)c2)C1
InChIInChI=1S/C17H12BrCl3F3N/c18-11-3-1-2-9(4-11)14-7-16(8-25-14,17(22,23)24)10-5-12(19)15(21)13(20)6-10/h1-6,14,25H,7-8H2
InChIKeyYFHXNRQZTUFEET-UHFFFAOYSA-N
XLogP6.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)pyrrolidine?
The IUPAC name of 2-(3-bromophenyl)-4-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)pyrrolidine (CID 174702175) is 2-(3-bromophenyl)-4-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)pyrrolidine.
What is the SMILES notation for 2-(3-bromophenyl)-4-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)pyrrolidine?
The canonical SMILES for 2-(3-bromophenyl)-4-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)pyrrolidine is FC(F)(F)C1(c2cc(Cl)c(Cl)c(Cl)c2)CNC(c2cccc(Br)c2)C1.
What is the InChIKey of 2-(3-bromophenyl)-4-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)pyrrolidine?
The InChIKey is YFHXNRQZTUFEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrCl3F3N/c18-11-3-1-2-9(4-11)14-7-16(8-25-14,17(22,23)24)10-5-12(19)15(21)13(20)6-10/h1-6,14,25H,7-8H2.
What are the key properties of 2-(3-bromophenyl)-4-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)pyrrolidine?
2-(3-bromophenyl)-4-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)pyrrolidine has a molecular weight of 473.55 g/mol, XLogP of 6.94, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)pyrrolidine is sourced from PubChem (CID 174702175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).