3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]benzonitrile

C16H20FN3O2 — CID 111976716

IUPAC3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(CC3(CO)COC3)CC2)c(F)c1
InChIInChI=1S/C16H20FN3O2/c17-14-7-13(8-18)1-2-15(14)20-5-3-19(4-6-20)9-16(10-21)11-22-12-16/h1-2,7,21H,3-6,9-12H2
InChIKeyKORRNBXDBDWJAB-UHFFFAOYSA-N
MW305.35 g/mol
LogP0.83
Rot. Bonds4

About 3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]benzonitrile

3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]benzonitrile (PubChem CID 111976716) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is 3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]benzonitrile
PubChem CID111976716
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Name3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(CC3(CO)COC3)CC2)c(F)c1
InChIInChI=1S/C16H20FN3O2/c17-14-7-13(8-18)1-2-15(14)20-5-3-19(4-6-20)9-16(10-21)11-22-12-16/h1-2,7,21H,3-6,9-12H2
InChIKeyKORRNBXDBDWJAB-UHFFFAOYSA-N
XLogP0.83
TPSA59.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]phenyl]ethanone
CID 111976551
3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]-1,4-diazepan-1-yl]benzonitrile
CID 124887702
3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
4-(4-ethyl-4-methylpiperidin-1-yl)-3-fluorobenzonitrile
CID 62732718
3-fluoro-4-[4-(5-morpholin-4-ylpentanoyl)piperazin-1-yl]benzonitrile
CID 136524898
3-fluoro-4-[4-[[5-(methoxymethyl)furan-2-yl]methyl]piperazin-1-yl]benzonitrile
CID 75496916
3-fluoro-4-(4-oxopiperidin-1-yl)benzonitrile
CID 43656981
2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]ethyl N,N-dimethylcarbamate
CID 86797298
ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 6486814
4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile
CID 6486813
4-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-3-fluorobenzonitrile
CID 133479070
[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]oxetan-3-yl]methanol
CID 111976492

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]benzonitrile (CID 111976716) is 3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(CC3(CO)COC3)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]benzonitrile?
The InChIKey is KORRNBXDBDWJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2/c17-14-7-13(8-18)1-2-15(14)20-5-3-19(4-6-20)9-16(10-21)11-22-12-16/h1-2,7,21H,3-6,9-12H2.
What are the key properties of 3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]benzonitrile?
3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]benzonitrile has a molecular weight of 305.35 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 111976716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).