4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]aniline

C23H16BrF3N2 — CID 142461434

IUPAC4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]aniline
SMILESNc1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C23H16BrF3N2/c24-17-9-5-15(6-10-17)20-13-14-21(16-7-11-18(28)12-8-16)29(20)22-4-2-1-3-19(22)23(25,26)27/h1-14H,28H2
InChIKeyMQWVEDNCBYBDIT-UHFFFAOYSA-N
MW457.29 g/mol
LogP7.17
Rot. Bonds3

About 4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]aniline

4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]aniline (PubChem CID 142461434) has the molecular formula C23H16BrF3N2 and a molecular weight of 457.29 g/mol. Its IUPAC name is 4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]aniline.

Molecular Properties

Compound Name4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]aniline
PubChem CID142461434
Molecular FormulaC23H16BrF3N2
Molecular Weight457.29 g/mol
Exact Mass456.04
IUPAC Name4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]aniline
SMILESNc1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C23H16BrF3N2/c24-17-9-5-15(6-10-17)20-13-14-21(16-7-11-18(28)12-8-16)29(20)22-4-2-1-3-19(22)23(25,26)27/h1-14H,28H2
InChIKeyMQWVEDNCBYBDIT-UHFFFAOYSA-N
XLogP7.17
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.29
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Pyrrole, 1-(p-bromophenyl)-2-methyl-5-phenyl-
CID 122758
3-(4-Bromophenyl)-9-phenylcarbazole
CID 51358293
2,7-Dibromo-9-phenylcarbazole
CID 22392517
9-(4'-Bromo-4-biphenylyl)carbazole
CID 58892386
9-(2'-Bromo-4-biphenylyl)carbazole
CID 59228327
9-(4-Biphenylyl)-3-(4-bromophenyl)carbazole
CID 59728582
2-Bromo-9-phenylcarbazole
CID 66838044
9-(4-Biphenylyl)-2-bromocarbazole
CID 68191373
1-[7-bromanyl-9-[2,2,2-tris(fluoranyl)ethyl]carbazol-3-yl]-~{N}-methyl-methanamine
CID 145925606
2-Benzyl-5-(4-bromophenyl)-1H-pyrrole
CID 70680075
2,7-Dibromo-9-(3-fluorophenyl)carbazole
CID 132527673
2,5-Diphenyl-1-(4(trifluoromethyl)phenyl)-1h-pyrrole
CID 154926426

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]aniline?
The IUPAC name of 4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]aniline (CID 142461434) is 4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]aniline.
What is the SMILES notation for 4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]aniline?
The canonical SMILES for 4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]aniline is Nc1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]aniline?
The InChIKey is MQWVEDNCBYBDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrF3N2/c24-17-9-5-15(6-10-17)20-13-14-21(16-7-11-18(28)12-8-16)29(20)22-4-2-1-3-19(22)23(25,26)27/h1-14H,28H2.
What are the key properties of 4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]aniline?
4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]aniline has a molecular weight of 457.29 g/mol, XLogP of 7.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]aniline is sourced from PubChem (CID 142461434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).