(1S)-7-bromo-6-fluoro-1-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole

C16H11BrF2N2 — CID 118156452

IUPAC(1S)-7-bromo-6-fluoro-1-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESFc1ccc([C@@H]2CCc3nc4cc(F)c(Br)cc4n32)cc1
InChIInChI=1S/C16H11BrF2N2/c17-11-7-15-13(8-12(11)19)20-16-6-5-14(21(15)16)9-1-3-10(18)4-2-9/h1-4,7-8,14H,5-6H2/t14-/m0/s1
InChIKeyNEPBAMAVRRYCSV-AWEZNQCLSA-N
MW349.18 g/mol
LogP4.61
Rot. Bonds1

About (1S)-7-bromo-6-fluoro-1-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole

(1S)-7-bromo-6-fluoro-1-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (PubChem CID 118156452) has the molecular formula C16H11BrF2N2 and a molecular weight of 349.18 g/mol. Its IUPAC name is (1S)-7-bromo-6-fluoro-1-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name(1S)-7-bromo-6-fluoro-1-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
PubChem CID118156452
Molecular FormulaC16H11BrF2N2
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Name(1S)-7-bromo-6-fluoro-1-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESFc1ccc([C@@H]2CCc3nc4cc(F)c(Br)cc4n32)cc1
InChIInChI=1S/C16H11BrF2N2/c17-11-7-15-13(8-12(11)19)20-16-6-5-14(21(15)16)9-1-3-10(18)4-2-9/h1-4,7-8,14H,5-6H2/t14-/m0/s1
InChIKeyNEPBAMAVRRYCSV-AWEZNQCLSA-N
XLogP4.61
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118141743
7-bromo-6-fluoro-1-phenyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-3-one
CID 118141689
3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione
CID 116738405
2-(7-bromo-6-fluoro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl)phenol;ethane
CID 145244192
11-bromo-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene
CID 122622000
6-bromo-2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-fluorobenzimidazole
CID 116738949
6-bromo-2-(1-chloroethyl)-5-fluoro-1-(2-methylcyclopentyl)benzimidazole
CID 116739074
6-fluoro-1-(2-methylphenyl)-7-(4-methyl-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 123445846
6-bromo-2-(chloromethyl)-5-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzimidazole
CID 116738926
6-bromo-1-(2-ethylcyclohexyl)-5-fluorobenzimidazol-2-amine
CID 116738177
(1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 134374687
6-bromo-1-(1,1-dioxothiolan-3-yl)-5-fluorobenzimidazol-2-amine
CID 116738011

Frequently Asked Questions

What is the IUPAC name of (1S)-7-bromo-6-fluoro-1-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The IUPAC name of (1S)-7-bromo-6-fluoro-1-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (CID 118156452) is (1S)-7-bromo-6-fluoro-1-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.
What is the SMILES notation for (1S)-7-bromo-6-fluoro-1-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The canonical SMILES for (1S)-7-bromo-6-fluoro-1-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is Fc1ccc([C@@H]2CCc3nc4cc(F)c(Br)cc4n32)cc1.
What is the InChIKey of (1S)-7-bromo-6-fluoro-1-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The InChIKey is NEPBAMAVRRYCSV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H11BrF2N2/c17-11-7-15-13(8-12(11)19)20-16-6-5-14(21(15)16)9-1-3-10(18)4-2-9/h1-4,7-8,14H,5-6H2/t14-/m0/s1.
What are the key properties of (1S)-7-bromo-6-fluoro-1-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
(1S)-7-bromo-6-fluoro-1-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole has a molecular weight of 349.18 g/mol, XLogP of 4.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-bromo-6-fluoro-1-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 118156452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).