4-fluoro-3-[[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]benzonitrile

C17H18FN3O — CID 56810591

IUPAC4-fluoro-3-[[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(F)c(CN2CCN(Cc3ccco3)CC2)c1
InChIInChI=1S/C17H18FN3O/c18-17-4-3-14(11-19)10-15(17)12-20-5-7-21(8-6-20)13-16-2-1-9-22-16/h1-4,9-10H,5-8,12-13H2
InChIKeyOHRDSEHFJUTVGW-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.61
Rot. Bonds4

About 4-fluoro-3-[[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]benzonitrile

4-fluoro-3-[[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 56810591) has the molecular formula C17H18FN3O and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-fluoro-3-[[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]benzonitrile
PubChem CID56810591
Molecular FormulaC17H18FN3O
Molecular Weight299.35 g/mol
Exact Mass299.14
IUPAC Name4-fluoro-3-[[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(F)c(CN2CCN(Cc3ccco3)CC2)c1
InChIInChI=1S/C17H18FN3O/c18-17-4-3-14(11-19)10-15(17)12-20-5-7-21(8-6-20)13-16-2-1-9-22-16/h1-4,9-10H,5-8,12-13H2
InChIKeyOHRDSEHFJUTVGW-UHFFFAOYSA-N
XLogP2.61
TPSA43.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]benzonitrile (CID 56810591) is 4-fluoro-3-[[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]benzonitrile is N#Cc1ccc(F)c(CN2CCN(Cc3ccco3)CC2)c1.
What is the InChIKey of 4-fluoro-3-[[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is OHRDSEHFJUTVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O/c18-17-4-3-14(11-19)10-15(17)12-20-5-7-21(8-6-20)13-16-2-1-9-22-16/h1-4,9-10H,5-8,12-13H2.
What are the key properties of 4-fluoro-3-[[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]benzonitrile?
4-fluoro-3-[[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 299.35 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 56810591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).