4-[2,5-dibromo-3-(3-fluorophenyl)imidazol-4-yl]-3,5-difluorobenzonitrile

C16H6Br2F3N3 — CID 67207270

IUPAC4-[2,5-dibromo-3-(3-fluorophenyl)imidazol-4-yl]-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(-c2c(Br)nc(Br)n2-c2cccc(F)c2)c(F)c1
InChIInChI=1S/C16H6Br2F3N3/c17-15-14(13-11(20)4-8(7-22)5-12(13)21)24(16(18)23-15)10-3-1-2-9(19)6-10/h1-6H
InChIKeyXGQUYDIFSSUIPV-UHFFFAOYSA-N
MW457.05 g/mol
LogP5.35
Rot. Bonds2

About 4-[2,5-dibromo-3-(3-fluorophenyl)imidazol-4-yl]-3,5-difluorobenzonitrile

4-[2,5-dibromo-3-(3-fluorophenyl)imidazol-4-yl]-3,5-difluorobenzonitrile (PubChem CID 67207270) has the molecular formula C16H6Br2F3N3 and a molecular weight of 457.05 g/mol. Its IUPAC name is 4-[2,5-dibromo-3-(3-fluorophenyl)imidazol-4-yl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[2,5-dibromo-3-(3-fluorophenyl)imidazol-4-yl]-3,5-difluorobenzonitrile
PubChem CID67207270
Molecular FormulaC16H6Br2F3N3
Molecular Weight457.05 g/mol
Exact Mass454.89
IUPAC Name4-[2,5-dibromo-3-(3-fluorophenyl)imidazol-4-yl]-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(-c2c(Br)nc(Br)n2-c2cccc(F)c2)c(F)c1
InChIInChI=1S/C16H6Br2F3N3/c17-15-14(13-11(20)4-8(7-22)5-12(13)21)24(16(18)23-15)10-3-1-2-9(19)6-10/h1-6H
InChIKeyXGQUYDIFSSUIPV-UHFFFAOYSA-N
XLogP5.35
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.05
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dibromo-3-(3-fluorophenyl)imidazol-4-yl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[2,5-dibromo-3-(3-fluorophenyl)imidazol-4-yl]-3,5-difluorobenzonitrile (CID 67207270) is 4-[2,5-dibromo-3-(3-fluorophenyl)imidazol-4-yl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[2,5-dibromo-3-(3-fluorophenyl)imidazol-4-yl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[2,5-dibromo-3-(3-fluorophenyl)imidazol-4-yl]-3,5-difluorobenzonitrile is N#Cc1cc(F)c(-c2c(Br)nc(Br)n2-c2cccc(F)c2)c(F)c1.
What is the InChIKey of 4-[2,5-dibromo-3-(3-fluorophenyl)imidazol-4-yl]-3,5-difluorobenzonitrile?
The InChIKey is XGQUYDIFSSUIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6Br2F3N3/c17-15-14(13-11(20)4-8(7-22)5-12(13)21)24(16(18)23-15)10-3-1-2-9(19)6-10/h1-6H.
What are the key properties of 4-[2,5-dibromo-3-(3-fluorophenyl)imidazol-4-yl]-3,5-difluorobenzonitrile?
4-[2,5-dibromo-3-(3-fluorophenyl)imidazol-4-yl]-3,5-difluorobenzonitrile has a molecular weight of 457.05 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dibromo-3-(3-fluorophenyl)imidazol-4-yl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 67207270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).