2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine

C28H26BrF3N2O — CID 142461412

IUPAC2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOCc1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C28H26BrF3N2O/c1-33(2)17-18-35-19-20-7-9-21(10-8-20)25-15-16-26(22-11-13-23(29)14-12-22)34(25)27-6-4-3-5-24(27)28(30,31)32/h3-16H,17-19H2,1-2H3
InChIKeyMDIYREHYLRBIDB-UHFFFAOYSA-N
MW543.43 g/mol
LogP7.67
Rot. Bonds8

About 2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine

2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine (PubChem CID 142461412) has the molecular formula C28H26BrF3N2O and a molecular weight of 543.43 g/mol. Its IUPAC name is 2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine
PubChem CID142461412
Molecular FormulaC28H26BrF3N2O
Molecular Weight543.43 g/mol
Exact Mass542.12
IUPAC Name2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOCc1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C28H26BrF3N2O/c1-33(2)17-18-35-19-20-7-9-21(10-8-20)25-15-16-26(22-11-13-23(29)14-12-22)34(25)27-6-4-3-5-24(27)28(30,31)32/h3-16H,17-19H2,1-2H3
InChIKeyMDIYREHYLRBIDB-UHFFFAOYSA-N
XLogP7.67
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.43
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine (CID 142461412) is 2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine is CN(C)CCOCc1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine?
The InChIKey is MDIYREHYLRBIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrF3N2O/c1-33(2)17-18-35-19-20-7-9-21(10-8-20)25-15-16-26(22-11-13-23(29)14-12-22)34(25)27-6-4-3-5-24(27)28(30,31)32/h3-16H,17-19H2,1-2H3.
What are the key properties of 2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine?
2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine has a molecular weight of 543.43 g/mol, XLogP of 7.67, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 142461412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).