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

C18H16BrFN2 — CID 130191654

IUPAC4-bromo-2-[[4-(4-fluorophenyl)-2-methylpyrrol-1-yl]methyl]aniline
SMILESCc1cc(-c2ccc(F)cc2)cn1Cc1cc(Br)ccc1N
InChIInChI=1S/C18H16BrFN2/c1-12-8-14(13-2-5-17(20)6-3-13)10-22(12)11-15-9-16(19)4-7-18(15)21/h2-10H,11,21H2,1H3
InChIKeyRRMZKOUKJGBAKM-UHFFFAOYSA-N
MW359.24 g/mol
LogP5.00
Rot. Bonds3

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

4-bromo-2-[[4-(4-fluorophenyl)-2-methylpyrrol-1-yl]methyl]aniline (PubChem CID 130191654) has the molecular formula C18H16BrFN2 and a molecular weight of 359.24 g/mol. Its IUPAC name is 4-bromo-2-[[4-(4-fluorophenyl)-2-methylpyrrol-1-yl]methyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[[4-(4-fluorophenyl)-2-methylpyrrol-1-yl]methyl]aniline
PubChem CID130191654
Molecular FormulaC18H16BrFN2
Molecular Weight359.24 g/mol
Exact Mass358.05
IUPAC Name4-bromo-2-[[4-(4-fluorophenyl)-2-methylpyrrol-1-yl]methyl]aniline
SMILESCc1cc(-c2ccc(F)cc2)cn1Cc1cc(Br)ccc1N
InChIInChI=1S/C18H16BrFN2/c1-12-8-14(13-2-5-17(20)6-3-13)10-22(12)11-15-9-16(19)4-7-18(15)21/h2-10H,11,21H2,1H3
InChIKeyRRMZKOUKJGBAKM-UHFFFAOYSA-N
XLogP5.00
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 55.00
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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N-[2-(5-bromo-1H-indol-3-yl)ethyl]-N-prop-2-enylprop-2-en-1-amine
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CID 285756
5-Bromo-1-methyl-1H-indole
CID 285757
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CID 124220776
4-[2-(3-Bromo-4-fluoro-phenyl)-5-(1-methyl-piperidin-4-yl)-1H-pyrrol-3-yl]-pyridine
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CID 9869276

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-(4-fluorophenyl)-2-methylpyrrol-1-yl]methyl]aniline?
The IUPAC name of 4-bromo-2-[[4-(4-fluorophenyl)-2-methylpyrrol-1-yl]methyl]aniline (CID 130191654) is 4-bromo-2-[[4-(4-fluorophenyl)-2-methylpyrrol-1-yl]methyl]aniline.
What is the SMILES notation for 4-bromo-2-[[4-(4-fluorophenyl)-2-methylpyrrol-1-yl]methyl]aniline?
The canonical SMILES for 4-bromo-2-[[4-(4-fluorophenyl)-2-methylpyrrol-1-yl]methyl]aniline is Cc1cc(-c2ccc(F)cc2)cn1Cc1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-[[4-(4-fluorophenyl)-2-methylpyrrol-1-yl]methyl]aniline?
The InChIKey is RRMZKOUKJGBAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN2/c1-12-8-14(13-2-5-17(20)6-3-13)10-22(12)11-15-9-16(19)4-7-18(15)21/h2-10H,11,21H2,1H3.
What are the key properties of 4-bromo-2-[[4-(4-fluorophenyl)-2-methylpyrrol-1-yl]methyl]aniline?
4-bromo-2-[[4-(4-fluorophenyl)-2-methylpyrrol-1-yl]methyl]aniline has a molecular weight of 359.24 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-(4-fluorophenyl)-2-methylpyrrol-1-yl]methyl]aniline is sourced from PubChem (CID 130191654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).