3-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenoxy]-N,N-dimethylpropan-1-amine

C28H26BrF3N2O — CID 142461487

IUPAC3-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenoxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C28H26BrF3N2O/c1-33(2)18-5-19-35-23-14-10-21(11-15-23)26-17-16-25(20-8-12-22(29)13-9-20)34(26)27-7-4-3-6-24(27)28(30,31)32/h3-4,6-17H,5,18-19H2,1-2H3
InChIKeyQVWKSOBKOPVVTN-UHFFFAOYSA-N
MW543.43 g/mol
LogP7.92
Rot. Bonds8

About 3-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenoxy]-N,N-dimethylpropan-1-amine

3-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 142461487) has the molecular formula C28H26BrF3N2O and a molecular weight of 543.43 g/mol. Its IUPAC name is 3-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenoxy]-N,N-dimethylpropan-1-amine
PubChem CID142461487
Molecular FormulaC28H26BrF3N2O
Molecular Weight543.43 g/mol
Exact Mass542.12
IUPAC Name3-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenoxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C28H26BrF3N2O/c1-33(2)18-5-19-35-23-14-10-21(11-15-23)26-17-16-25(20-8-12-22(29)13-9-20)34(26)27-7-4-3-6-24(27)28(30,31)32/h3-4,6-17H,5,18-19H2,1-2H3
InChIKeyQVWKSOBKOPVVTN-UHFFFAOYSA-N
XLogP7.92
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 ≤ 57.92
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 3-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenoxy]-N,N-dimethylpropan-1-amine (CID 142461487) is 3-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenoxy]-N,N-dimethylpropan-1-amine is CN(C)CCCOc1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 3-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is QVWKSOBKOPVVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrF3N2O/c1-33(2)18-5-19-35-23-14-10-21(11-15-23)26-17-16-25(20-8-12-22(29)13-9-20)34(26)27-7-4-3-6-24(27)28(30,31)32/h3-4,6-17H,5,18-19H2,1-2H3.
What are the key properties of 3-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenoxy]-N,N-dimethylpropan-1-amine?
3-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 543.43 g/mol, XLogP of 7.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 142461487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).