7-bromo-1-[2-(difluoromethoxy)phenyl]-3-ethoxy-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole

C19H16BrF3N2O2 — CID 123606083

IUPAC7-bromo-1-[2-(difluoromethoxy)phenyl]-3-ethoxy-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESCCOC1CC(c2ccccc2OC(F)F)n2c1nc1cc(F)c(Br)cc12
InChIInChI=1S/C19H16BrF3N2O2/c1-2-26-17-9-14(10-5-3-4-6-16(10)27-19(22)23)25-15-7-11(20)12(21)8-13(15)24-18(17)25/h3-8,14,17,19H,2,9H2,1H3
InChIKeyURHIMSDVBDHDBU-UHFFFAOYSA-N
MW441.25 g/mol
LogP5.61
Rot. Bonds5

About 7-bromo-1-[2-(difluoromethoxy)phenyl]-3-ethoxy-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole

7-bromo-1-[2-(difluoromethoxy)phenyl]-3-ethoxy-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (PubChem CID 123606083) has the molecular formula C19H16BrF3N2O2 and a molecular weight of 441.25 g/mol. Its IUPAC name is 7-bromo-1-[2-(difluoromethoxy)phenyl]-3-ethoxy-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name7-bromo-1-[2-(difluoromethoxy)phenyl]-3-ethoxy-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
PubChem CID123606083
Molecular FormulaC19H16BrF3N2O2
Molecular Weight441.25 g/mol
Exact Mass440.03
IUPAC Name7-bromo-1-[2-(difluoromethoxy)phenyl]-3-ethoxy-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESCCOC1CC(c2ccccc2OC(F)F)n2c1nc1cc(F)c(Br)cc12
InChIInChI=1S/C19H16BrF3N2O2/c1-2-26-17-9-14(10-5-3-4-6-16(10)27-19(22)23)25-15-7-11(20)12(21)8-13(15)24-18(17)25/h3-8,14,17,19H,2,9H2,1H3
InChIKeyURHIMSDVBDHDBU-UHFFFAOYSA-N
XLogP5.61
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.25
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-[2-(difluoromethoxy)phenyl]-3-ethoxy-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The IUPAC name of 7-bromo-1-[2-(difluoromethoxy)phenyl]-3-ethoxy-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (CID 123606083) is 7-bromo-1-[2-(difluoromethoxy)phenyl]-3-ethoxy-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.
What is the SMILES notation for 7-bromo-1-[2-(difluoromethoxy)phenyl]-3-ethoxy-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The canonical SMILES for 7-bromo-1-[2-(difluoromethoxy)phenyl]-3-ethoxy-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is CCOC1CC(c2ccccc2OC(F)F)n2c1nc1cc(F)c(Br)cc12.
What is the InChIKey of 7-bromo-1-[2-(difluoromethoxy)phenyl]-3-ethoxy-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The InChIKey is URHIMSDVBDHDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF3N2O2/c1-2-26-17-9-14(10-5-3-4-6-16(10)27-19(22)23)25-15-7-11(20)12(21)8-13(15)24-18(17)25/h3-8,14,17,19H,2,9H2,1H3.
What are the key properties of 7-bromo-1-[2-(difluoromethoxy)phenyl]-3-ethoxy-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
7-bromo-1-[2-(difluoromethoxy)phenyl]-3-ethoxy-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole has a molecular weight of 441.25 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-[2-(difluoromethoxy)phenyl]-3-ethoxy-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 123606083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).