[1-[1-bromo-6-[4-(1,1-difluoroethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-fluoroethyl]phosphane

C16H14BrF3N3P — CID 170266506

IUPAC[1-[1-bromo-6-[4-(1,1-difluoroethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-fluoroethyl]phosphane
SMILESCC(F)(F)c1ccc(-c2cn3c(C(C)(F)P)nc(Br)c3cn2)cc1
InChIInChI=1S/C16H14BrF3N3P/c1-15(18,19)10-5-3-9(4-6-10)11-8-23-12(7-21-11)13(17)22-14(23)16(2,20)24/h3-8H,24H2,1-2H3
InChIKeyGPYOGEVPJXPHQM-UHFFFAOYSA-N
MW416.18 g/mol
LogP5.29
Rot. Bonds3

About [1-[1-bromo-6-[4-(1,1-difluoroethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-fluoroethyl]phosphane

[1-[1-bromo-6-[4-(1,1-difluoroethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-fluoroethyl]phosphane (PubChem CID 170266506) has the molecular formula C16H14BrF3N3P and a molecular weight of 416.18 g/mol. Its IUPAC name is [1-[1-bromo-6-[4-(1,1-difluoroethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-fluoroethyl]phosphane.

Molecular Properties

Compound Name[1-[1-bromo-6-[4-(1,1-difluoroethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-fluoroethyl]phosphane
PubChem CID170266506
Molecular FormulaC16H14BrF3N3P
Molecular Weight416.18 g/mol
Exact Mass415.01
IUPAC Name[1-[1-bromo-6-[4-(1,1-difluoroethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-fluoroethyl]phosphane
SMILESCC(F)(F)c1ccc(-c2cn3c(C(C)(F)P)nc(Br)c3cn2)cc1
InChIInChI=1S/C16H14BrF3N3P/c1-15(18,19)10-5-3-9(4-6-10)11-8-23-12(7-21-11)13(17)22-14(23)16(2,20)24/h3-8H,24H2,1-2H3
InChIKeyGPYOGEVPJXPHQM-UHFFFAOYSA-N
XLogP5.29
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.18
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[1-bromo-6-[4-(1,1-difluoroethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-fluoroethyl]phosphane?
The IUPAC name of [1-[1-bromo-6-[4-(1,1-difluoroethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-fluoroethyl]phosphane (CID 170266506) is [1-[1-bromo-6-[4-(1,1-difluoroethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-fluoroethyl]phosphane.
What is the SMILES notation for [1-[1-bromo-6-[4-(1,1-difluoroethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-fluoroethyl]phosphane?
The canonical SMILES for [1-[1-bromo-6-[4-(1,1-difluoroethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-fluoroethyl]phosphane is CC(F)(F)c1ccc(-c2cn3c(C(C)(F)P)nc(Br)c3cn2)cc1.
What is the InChIKey of [1-[1-bromo-6-[4-(1,1-difluoroethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-fluoroethyl]phosphane?
The InChIKey is GPYOGEVPJXPHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF3N3P/c1-15(18,19)10-5-3-9(4-6-10)11-8-23-12(7-21-11)13(17)22-14(23)16(2,20)24/h3-8H,24H2,1-2H3.
What are the key properties of [1-[1-bromo-6-[4-(1,1-difluoroethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-fluoroethyl]phosphane?
[1-[1-bromo-6-[4-(1,1-difluoroethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-fluoroethyl]phosphane has a molecular weight of 416.18 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-bromo-6-[4-(1,1-difluoroethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-fluoroethyl]phosphane is sourced from PubChem (CID 170266506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).