3-fluoro-4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile

C18H15F2N3O — CID 713356

IUPAC3-fluoro-4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)c(F)c1
InChIInChI=1S/C18H15F2N3O/c19-15-3-1-2-14(11-15)18(24)23-8-6-22(7-9-23)17-5-4-13(12-21)10-16(17)20/h1-5,10-11H,6-9H2
InChIKeyVDMRAPDNJHEWCU-UHFFFAOYSA-N
MW327.33 g/mol
LogP2.80
Rot. Bonds2

About 3-fluoro-4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile

3-fluoro-4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile (PubChem CID 713356) has the molecular formula C18H15F2N3O and a molecular weight of 327.33 g/mol. Its IUPAC name is 3-fluoro-4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile
PubChem CID713356
Molecular FormulaC18H15F2N3O
Molecular Weight327.33 g/mol
Exact Mass327.12
IUPAC Name3-fluoro-4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)c(F)c1
InChIInChI=1S/C18H15F2N3O/c19-15-3-1-2-14(11-15)18(24)23-8-6-22(7-9-23)17-5-4-13(12-21)10-16(17)20/h1-5,10-11H,6-9H2
InChIKeyVDMRAPDNJHEWCU-UHFFFAOYSA-N
XLogP2.80
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile (CID 713356) is 3-fluoro-4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile?
The InChIKey is VDMRAPDNJHEWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O/c19-15-3-1-2-14(11-15)18(24)23-8-6-22(7-9-23)17-5-4-13(12-21)10-16(17)20/h1-5,10-11H,6-9H2.
What are the key properties of 3-fluoro-4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile?
3-fluoro-4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile has a molecular weight of 327.33 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 713356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).