4-bromo-2-[1-[3-(4-fluorophenyl)pyrrol-1-yl]ethyl]aniline

C18H16BrFN2 — CID 175322979

IUPAC4-bromo-2-[1-[3-(4-fluorophenyl)pyrrol-1-yl]ethyl]aniline
SMILESCC(c1cc(Br)ccc1N)n1ccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C18H16BrFN2/c1-12(17-10-15(19)4-7-18(17)21)22-9-8-14(11-22)13-2-5-16(20)6-3-13/h2-12H,21H2,1H3
InChIKeyVOQPWIXHBNQMDG-UHFFFAOYSA-N
MW359.24 g/mol
LogP5.25
Rot. Bonds3

About 4-bromo-2-[1-[3-(4-fluorophenyl)pyrrol-1-yl]ethyl]aniline

4-bromo-2-[1-[3-(4-fluorophenyl)pyrrol-1-yl]ethyl]aniline (PubChem CID 175322979) has the molecular formula C18H16BrFN2 and a molecular weight of 359.24 g/mol. Its IUPAC name is 4-bromo-2-[1-[3-(4-fluorophenyl)pyrrol-1-yl]ethyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[1-[3-(4-fluorophenyl)pyrrol-1-yl]ethyl]aniline
PubChem CID175322979
Molecular FormulaC18H16BrFN2
Molecular Weight359.24 g/mol
Exact Mass358.05
IUPAC Name4-bromo-2-[1-[3-(4-fluorophenyl)pyrrol-1-yl]ethyl]aniline
SMILESCC(c1cc(Br)ccc1N)n1ccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C18H16BrFN2/c1-12(17-10-15(19)4-7-18(17)21)22-9-8-14(11-22)13-2-5-16(20)6-3-13/h2-12H,21H2,1H3
InChIKeyVOQPWIXHBNQMDG-UHFFFAOYSA-N
XLogP5.25
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.24
LogP ≤ 55.25
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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CID 13249
(R,S)-1-(5-bromo-1H-indol-1-yl)propan-2-amine
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N-[2-(5-bromo-1H-indol-3-yl)ethyl]-N-prop-2-enylprop-2-en-1-amine
CID 127036953
5-Bromo-N,N-Dimethyltryptamine
CID 360252
1-Benzyl-5-Bromo-1H-Indole
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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-dimethylpropan-1-amine
CID 11426012
5-bromo-3-(1-methyl-1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole
CID 14973208
8-bromo-2-methyl-5-(2-(pyridin-2-yl)ethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 54582939
5-Bromo-3-(1-methylpyrrolidin-2-yl)-1H-indole
CID 29460
4-bromo-N-[phenyl(pyridin-4-yl)methyl]aniline;hydrochloride
CID 24747389

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-[3-(4-fluorophenyl)pyrrol-1-yl]ethyl]aniline?
The IUPAC name of 4-bromo-2-[1-[3-(4-fluorophenyl)pyrrol-1-yl]ethyl]aniline (CID 175322979) is 4-bromo-2-[1-[3-(4-fluorophenyl)pyrrol-1-yl]ethyl]aniline.
What is the SMILES notation for 4-bromo-2-[1-[3-(4-fluorophenyl)pyrrol-1-yl]ethyl]aniline?
The canonical SMILES for 4-bromo-2-[1-[3-(4-fluorophenyl)pyrrol-1-yl]ethyl]aniline is CC(c1cc(Br)ccc1N)n1ccc(-c2ccc(F)cc2)c1.
What is the InChIKey of 4-bromo-2-[1-[3-(4-fluorophenyl)pyrrol-1-yl]ethyl]aniline?
The InChIKey is VOQPWIXHBNQMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN2/c1-12(17-10-15(19)4-7-18(17)21)22-9-8-14(11-22)13-2-5-16(20)6-3-13/h2-12H,21H2,1H3.
What are the key properties of 4-bromo-2-[1-[3-(4-fluorophenyl)pyrrol-1-yl]ethyl]aniline?
4-bromo-2-[1-[3-(4-fluorophenyl)pyrrol-1-yl]ethyl]aniline has a molecular weight of 359.24 g/mol, XLogP of 5.25, 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-[3-(4-fluorophenyl)pyrrol-1-yl]ethyl]aniline is sourced from PubChem (CID 175322979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).