3-fluoro-4-[4-[[5-(methoxymethyl)furan-2-yl]methyl]piperazin-1-yl]benzonitrile

C18H20FN3O2 — CID 75496916

IUPAC3-fluoro-4-[4-[[5-(methoxymethyl)furan-2-yl]methyl]piperazin-1-yl]benzonitrile
SMILESCOCc1ccc(CN2CCN(c3ccc(C#N)cc3F)CC2)o1
InChIInChI=1S/C18H20FN3O2/c1-23-13-16-4-3-15(24-16)12-21-6-8-22(9-7-21)18-5-2-14(11-20)10-17(18)19/h2-5,10H,6-9,12-13H2,1H3
InChIKeyPQQKLRKPLUGGGN-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.76
Rot. Bonds5

About 3-fluoro-4-[4-[[5-(methoxymethyl)furan-2-yl]methyl]piperazin-1-yl]benzonitrile

3-fluoro-4-[4-[[5-(methoxymethyl)furan-2-yl]methyl]piperazin-1-yl]benzonitrile (PubChem CID 75496916) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is 3-fluoro-4-[4-[[5-(methoxymethyl)furan-2-yl]methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-[[5-(methoxymethyl)furan-2-yl]methyl]piperazin-1-yl]benzonitrile
PubChem CID75496916
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name3-fluoro-4-[4-[[5-(methoxymethyl)furan-2-yl]methyl]piperazin-1-yl]benzonitrile
SMILESCOCc1ccc(CN2CCN(c3ccc(C#N)cc3F)CC2)o1
InChIInChI=1S/C18H20FN3O2/c1-23-13-16-4-3-15(24-16)12-21-6-8-22(9-7-21)18-5-2-14(11-20)10-17(18)19/h2-5,10H,6-9,12-13H2,1H3
InChIKeyPQQKLRKPLUGGGN-UHFFFAOYSA-N
XLogP2.76
TPSA52.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 170313554
3-fluoro-4-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzonitrile
CID 51107150
ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 6486814
2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]ethyl N,N-dimethylcarbamate
CID 86797298
3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
methyl 1-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carboxylate
CID 56800733
4-(4-ethyl-4-methylpiperidin-1-yl)-3-fluorobenzonitrile
CID 62732718
4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile
CID 6486813
3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]benzonitrile
CID 111976716
3-fluoro-4-[4-[2-(4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]piperazin-1-yl]benzonitrile
CID 136547293
1-[3-fluoro-4-[4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 86912160
2-[1-(4-cyano-2-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657893

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-[[5-(methoxymethyl)furan-2-yl]methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-[[5-(methoxymethyl)furan-2-yl]methyl]piperazin-1-yl]benzonitrile (CID 75496916) is 3-fluoro-4-[4-[[5-(methoxymethyl)furan-2-yl]methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-[[5-(methoxymethyl)furan-2-yl]methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-[[5-(methoxymethyl)furan-2-yl]methyl]piperazin-1-yl]benzonitrile is COCc1ccc(CN2CCN(c3ccc(C#N)cc3F)CC2)o1.
What is the InChIKey of 3-fluoro-4-[4-[[5-(methoxymethyl)furan-2-yl]methyl]piperazin-1-yl]benzonitrile?
The InChIKey is PQQKLRKPLUGGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2/c1-23-13-16-4-3-15(24-16)12-21-6-8-22(9-7-21)18-5-2-14(11-20)10-17(18)19/h2-5,10H,6-9,12-13H2,1H3.
What are the key properties of 3-fluoro-4-[4-[[5-(methoxymethyl)furan-2-yl]methyl]piperazin-1-yl]benzonitrile?
3-fluoro-4-[4-[[5-(methoxymethyl)furan-2-yl]methyl]piperazin-1-yl]benzonitrile has a molecular weight of 329.38 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-[[5-(methoxymethyl)furan-2-yl]methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 75496916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).