4-fluoro-3-[[3-(phenoxymethyl)piperidin-1-yl]methyl]benzonitrile

C20H21FN2O — CID 86972233

IUPAC4-fluoro-3-[[3-(phenoxymethyl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(F)c(CN2CCCC(COc3ccccc3)C2)c1
InChIInChI=1S/C20H21FN2O/c21-20-9-8-16(12-22)11-18(20)14-23-10-4-5-17(13-23)15-24-19-6-2-1-3-7-19/h1-3,6-9,11,17H,4-5,10,13-15H2
InChIKeySKFVDBUAAIVNCM-UHFFFAOYSA-N
MW324.40 g/mol
LogP3.99
Rot. Bonds5

About 4-fluoro-3-[[3-(phenoxymethyl)piperidin-1-yl]methyl]benzonitrile

4-fluoro-3-[[3-(phenoxymethyl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 86972233) has the molecular formula C20H21FN2O and a molecular weight of 324.40 g/mol. Its IUPAC name is 4-fluoro-3-[[3-(phenoxymethyl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[3-(phenoxymethyl)piperidin-1-yl]methyl]benzonitrile
PubChem CID86972233
Molecular FormulaC20H21FN2O
Molecular Weight324.40 g/mol
Exact Mass324.16
IUPAC Name4-fluoro-3-[[3-(phenoxymethyl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(F)c(CN2CCCC(COc3ccccc3)C2)c1
InChIInChI=1S/C20H21FN2O/c21-20-9-8-16(12-22)11-18(20)14-23-10-4-5-17(13-23)15-24-19-6-2-1-3-7-19/h1-3,6-9,11,17H,4-5,10,13-15H2
InChIKeySKFVDBUAAIVNCM-UHFFFAOYSA-N
XLogP3.99
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 43403794
4-fluoro-3-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
CID 62355947
3-[(3-aminopiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 61297606
4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 61205906
4-fluoro-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]benzonitrile
CID 36800430
4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 61224808
4-fluoro-3-[[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 166256256
2-[1-[(5-cyano-2-fluorophenyl)methyl]azetidin-3-yl]acetic acid
CID 64615910
2-[[3-[(3-hydroxyphenoxy)methyl]piperidin-1-yl]methyl]phenol
CID 58737652
3-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzonitrile
CID 62205553
3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile
CID 79411069
1-[(2-fluoro-6-nitrophenyl)methyl]-3-(phenoxymethyl)piperidine
CID 86972286

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[3-(phenoxymethyl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[3-(phenoxymethyl)piperidin-1-yl]methyl]benzonitrile (CID 86972233) is 4-fluoro-3-[[3-(phenoxymethyl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[3-(phenoxymethyl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[3-(phenoxymethyl)piperidin-1-yl]methyl]benzonitrile is N#Cc1ccc(F)c(CN2CCCC(COc3ccccc3)C2)c1.
What is the InChIKey of 4-fluoro-3-[[3-(phenoxymethyl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is SKFVDBUAAIVNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O/c21-20-9-8-16(12-22)11-18(20)14-23-10-4-5-17(13-23)15-24-19-6-2-1-3-7-19/h1-3,6-9,11,17H,4-5,10,13-15H2.
What are the key properties of 4-fluoro-3-[[3-(phenoxymethyl)piperidin-1-yl]methyl]benzonitrile?
4-fluoro-3-[[3-(phenoxymethyl)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 324.40 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[3-(phenoxymethyl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 86972233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).