1-(4-bromo-3-fluorophenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole

C13H13BrFN3 — CID 104943237

IUPAC1-(4-bromo-3-fluorophenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
SMILESFc1cc(-n2cncc2[C@@H]2CCCN2)ccc1Br
InChIInChI=1S/C13H13BrFN3/c14-10-4-3-9(6-11(10)15)18-8-16-7-13(18)12-2-1-5-17-12/h3-4,6-8,12,17H,1-2,5H2/t12-/m0/s1
InChIKeyDOSJTGJAQXIXBV-LBPRGKRZSA-N
MW310.17 g/mol
LogP3.20
Rot. Bonds2

About 1-(4-bromo-3-fluorophenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole

1-(4-bromo-3-fluorophenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole (PubChem CID 104943237) has the molecular formula C13H13BrFN3 and a molecular weight of 310.17 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
PubChem CID104943237
Molecular FormulaC13H13BrFN3
Molecular Weight310.17 g/mol
Exact Mass309.03
IUPAC Name1-(4-bromo-3-fluorophenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
SMILESFc1cc(-n2cncc2[C@@H]2CCCN2)ccc1Br
InChIInChI=1S/C13H13BrFN3/c14-10-4-3-9(6-11(10)15)18-8-16-7-13(18)12-2-1-5-17-12/h3-4,6-8,12,17H,1-2,5H2/t12-/m0/s1
InChIKeyDOSJTGJAQXIXBV-LBPRGKRZSA-N
XLogP3.20
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(3-bromo-4-fluorophenyl)imidazol-4-yl]piperidine
CID 114707633
1-(4-ethoxy-3-fluorophenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104943687
2-[3-(3-bromo-4-methoxyphenyl)imidazol-4-yl]piperidine
CID 114706296
2-[3-(2,4-difluorophenyl)imidazol-4-yl]piperidine
CID 114703279
1-phenyl-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104942009
4-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]pyridine
CID 104942033
1-(4-methylsulfanylphenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104941741
1-(1,3-benzodioxol-5-yl)-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104941461
5-pyrrolidin-2-yl-1-[3-(trifluoromethyl)phenyl]imidazole
CID 114703043
1-(3-methylsulfanylphenyl)-5-pyrrolidin-2-ylimidazole
CID 114702733
1-(2-fluoro-4-methylphenyl)-5-pyrrolidin-2-ylimidazole
CID 114703942
1-(3-bromo-5-methylphenyl)-5-pyrrolidin-2-ylimidazole
CID 107581323

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole (CID 104943237) is 1-(4-bromo-3-fluorophenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole is Fc1cc(-n2cncc2[C@@H]2CCCN2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole?
The InChIKey is DOSJTGJAQXIXBV-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H13BrFN3/c14-10-4-3-9(6-11(10)15)18-8-16-7-13(18)12-2-1-5-17-12/h3-4,6-8,12,17H,1-2,5H2/t12-/m0/s1.
What are the key properties of 1-(4-bromo-3-fluorophenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole?
1-(4-bromo-3-fluorophenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole has a molecular weight of 310.17 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole is sourced from PubChem (CID 104943237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).