4-bromo-2-[1-[4-(4-fluorophenyl)-2-methylpyrrol-1-yl]ethyl]aniline

C19H18BrFN2 — CID 130191722

IUPAC4-bromo-2-[1-[4-(4-fluorophenyl)-2-methylpyrrol-1-yl]ethyl]aniline
SMILESCc1cc(-c2ccc(F)cc2)cn1C(C)c1cc(Br)ccc1N
InChIInChI=1S/C19H18BrFN2/c1-12-9-15(14-3-6-17(21)7-4-14)11-23(12)13(2)18-10-16(20)5-8-19(18)22/h3-11,13H,22H2,1-2H3
InChIKeyPYAROBXKQSEDEH-UHFFFAOYSA-N
MW373.27 g/mol
LogP5.56
Rot. Bonds3

About 4-bromo-2-[1-[4-(4-fluorophenyl)-2-methylpyrrol-1-yl]ethyl]aniline

4-bromo-2-[1-[4-(4-fluorophenyl)-2-methylpyrrol-1-yl]ethyl]aniline (PubChem CID 130191722) has the molecular formula C19H18BrFN2 and a molecular weight of 373.27 g/mol. Its IUPAC name is 4-bromo-2-[1-[4-(4-fluorophenyl)-2-methylpyrrol-1-yl]ethyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[1-[4-(4-fluorophenyl)-2-methylpyrrol-1-yl]ethyl]aniline
PubChem CID130191722
Molecular FormulaC19H18BrFN2
Molecular Weight373.27 g/mol
Exact Mass372.06
IUPAC Name4-bromo-2-[1-[4-(4-fluorophenyl)-2-methylpyrrol-1-yl]ethyl]aniline
SMILESCc1cc(-c2ccc(F)cc2)cn1C(C)c1cc(Br)ccc1N
InChIInChI=1S/C19H18BrFN2/c1-12-9-15(14-3-6-17(21)7-4-14)11-23(12)13(2)18-10-16(20)5-8-19(18)22/h3-11,13H,22H2,1-2H3
InChIKeyPYAROBXKQSEDEH-UHFFFAOYSA-N
XLogP5.56
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.27
LogP ≤ 55.56
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

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5-Bromo-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
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N-[2-(5-bromo-1H-indol-3-yl)ethyl]-N-prop-2-enylprop-2-en-1-amine
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CID 360252
1H-Indole, 5-bromo-3-(4-piperidinylmethyl)-
CID 3058416
1-Benzyl-5-Bromo-1H-Indole
CID 285756
5-Bromo-1-methyl-1H-indole
CID 285757
(3r,4s)-1-[(2-Bromo-6-Fluorophenyl)methyl]-N,N-Dimethyl-4-(1-Methyl-1h-Indol-3-Yl)pyrrolidin-3-Amine
CID 124220776
4-[2-(3-Bromo-4-fluoro-phenyl)-5-(1-methyl-piperidin-4-yl)-1H-pyrrol-3-yl]-pyridine
CID 44399562
3-(5-bromo-1H-indol-3-yl)-N,N-dimethylcyclopentanamine
CID 9972472

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-[4-(4-fluorophenyl)-2-methylpyrrol-1-yl]ethyl]aniline?
The IUPAC name of 4-bromo-2-[1-[4-(4-fluorophenyl)-2-methylpyrrol-1-yl]ethyl]aniline (CID 130191722) is 4-bromo-2-[1-[4-(4-fluorophenyl)-2-methylpyrrol-1-yl]ethyl]aniline.
What is the SMILES notation for 4-bromo-2-[1-[4-(4-fluorophenyl)-2-methylpyrrol-1-yl]ethyl]aniline?
The canonical SMILES for 4-bromo-2-[1-[4-(4-fluorophenyl)-2-methylpyrrol-1-yl]ethyl]aniline is Cc1cc(-c2ccc(F)cc2)cn1C(C)c1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-[1-[4-(4-fluorophenyl)-2-methylpyrrol-1-yl]ethyl]aniline?
The InChIKey is PYAROBXKQSEDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN2/c1-12-9-15(14-3-6-17(21)7-4-14)11-23(12)13(2)18-10-16(20)5-8-19(18)22/h3-11,13H,22H2,1-2H3.
What are the key properties of 4-bromo-2-[1-[4-(4-fluorophenyl)-2-methylpyrrol-1-yl]ethyl]aniline?
4-bromo-2-[1-[4-(4-fluorophenyl)-2-methylpyrrol-1-yl]ethyl]aniline has a molecular weight of 373.27 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-[4-(4-fluorophenyl)-2-methylpyrrol-1-yl]ethyl]aniline is sourced from PubChem (CID 130191722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).