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

C16H13BrClFN2 — CID 118156430

IUPAC(1S)-7-bromo-1-(2-chlorophenyl)-6-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESFc1cc2c(cc1Br)N1C(CC[C@H]1c1ccccc1Cl)N2
InChIInChI=1S/C16H13BrClFN2/c17-10-7-15-13(8-12(10)19)20-16-6-5-14(21(15)16)9-3-1-2-4-11(9)18/h1-4,7-8,14,16,20H,5-6H2/t14-,16?/m0/s1
InChIKeyREOQIBGNCRBSQW-LBAUFKAWSA-N
MW367.65 g/mol
LogP5.33
Rot. Bonds1

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

(1S)-7-bromo-1-(2-chlorophenyl)-6-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]benzimidazole (PubChem CID 118156430) has the molecular formula C16H13BrClFN2 and a molecular weight of 367.65 g/mol. Its IUPAC name is (1S)-7-bromo-1-(2-chlorophenyl)-6-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name(1S)-7-bromo-1-(2-chlorophenyl)-6-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]benzimidazole
PubChem CID118156430
Molecular FormulaC16H13BrClFN2
Molecular Weight367.65 g/mol
Exact Mass365.99
IUPAC Name(1S)-7-bromo-1-(2-chlorophenyl)-6-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESFc1cc2c(cc1Br)N1C(CC[C@H]1c1ccccc1Cl)N2
InChIInChI=1S/C16H13BrClFN2/c17-10-7-15-13(8-12(10)19)20-16-6-5-14(21(15)16)9-3-1-2-4-11(9)18/h1-4,7-8,14,16,20H,5-6H2/t14-,16?/m0/s1
InChIKeyREOQIBGNCRBSQW-LBAUFKAWSA-N
XLogP5.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.65
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-7-bromo-1-(2-chlorophenyl)-6-fluoro-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118156429
benzyl 7-bromo-2-(2-chlorophenyl)-6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590302
(3R)-11-bromo-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene
CID 139504207
3-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4-fluoroaniline
CID 104775924
3-(5-bromo-4-fluoro-2-methylphenyl)-7-chloro-1H-benzimidazole-2-thione
CID 107593025
2-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4,6-difluoroaniline
CID 43635249
(3S)-3-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2-fluorophenyl)-3,4-dihydropyrazole
CID 7720074
7-bromo-2-(2-chlorophenyl)-6-methyl-1,2,3,4-tetrahydroquinoline
CID 132590303
6-chloro-2-(2-chlorophenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine
CID 82720155
(2R)-2-(2-chlorophenyl)-1-(4-chlorophenyl)aziridine
CID 102086135
benzyl 7-bromo-6-fluoro-2-(2-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590308
5-(2-chlorophenyl)-1-(2,4-difluorophenyl)-2-(oxiran-2-ylmethyl)-1,2,4-triazolidine-3-thione
CID 141391513

Frequently Asked Questions

What is the IUPAC name of (1S)-7-bromo-1-(2-chlorophenyl)-6-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]benzimidazole?
The IUPAC name of (1S)-7-bromo-1-(2-chlorophenyl)-6-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]benzimidazole (CID 118156430) is (1S)-7-bromo-1-(2-chlorophenyl)-6-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]benzimidazole.
What is the SMILES notation for (1S)-7-bromo-1-(2-chlorophenyl)-6-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]benzimidazole?
The canonical SMILES for (1S)-7-bromo-1-(2-chlorophenyl)-6-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]benzimidazole is Fc1cc2c(cc1Br)N1C(CC[C@H]1c1ccccc1Cl)N2.
What is the InChIKey of (1S)-7-bromo-1-(2-chlorophenyl)-6-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]benzimidazole?
The InChIKey is REOQIBGNCRBSQW-LBAUFKAWSA-N. The full InChI is InChI=1S/C16H13BrClFN2/c17-10-7-15-13(8-12(10)19)20-16-6-5-14(21(15)16)9-3-1-2-4-11(9)18/h1-4,7-8,14,16,20H,5-6H2/t14-,16?/m0/s1.
What are the key properties of (1S)-7-bromo-1-(2-chlorophenyl)-6-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]benzimidazole?
(1S)-7-bromo-1-(2-chlorophenyl)-6-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]benzimidazole has a molecular weight of 367.65 g/mol, XLogP of 5.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-bromo-1-(2-chlorophenyl)-6-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 118156430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).