2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline

C17H14BrCl2F3N2 — CID 58218890

IUPAC2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline
SMILESNc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C17H14BrCl2F3N2/c18-14-8-13(1-2-15(14)24)25-4-3-16(9-25,17(21,22)23)10-5-11(19)7-12(20)6-10/h1-2,5-8H,3-4,9,24H2
InChIKeyNOMJGSOFDLDANS-UHFFFAOYSA-N
MW454.12 g/mol
LogP6.05
Rot. Bonds2

About 2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline

2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline (PubChem CID 58218890) has the molecular formula C17H14BrCl2F3N2 and a molecular weight of 454.12 g/mol. Its IUPAC name is 2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline.

Molecular Properties

Compound Name2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline
PubChem CID58218890
Molecular FormulaC17H14BrCl2F3N2
Molecular Weight454.12 g/mol
Exact Mass451.97
IUPAC Name2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline
SMILESNc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C17H14BrCl2F3N2/c18-14-8-13(1-2-15(14)24)25-4-3-16(9-25,17(21,22)23)10-5-11(19)7-12(20)6-10/h1-2,5-8H,3-4,9,24H2
InChIKeyNOMJGSOFDLDANS-UHFFFAOYSA-N
XLogP6.05
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.12
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline?
The IUPAC name of 2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline (CID 58218890) is 2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline.
What is the SMILES notation for 2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline?
The canonical SMILES for 2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline is Nc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br.
What is the InChIKey of 2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline?
The InChIKey is NOMJGSOFDLDANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrCl2F3N2/c18-14-8-13(1-2-15(14)24)25-4-3-16(9-25,17(21,22)23)10-5-11(19)7-12(20)6-10/h1-2,5-8H,3-4,9,24H2.
What are the key properties of 2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline?
2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline has a molecular weight of 454.12 g/mol, XLogP of 6.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline is sourced from PubChem (CID 58218890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).