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

C20H20F2N2O — CID 111109176

IUPAC4-fluoro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(F)c(CN2CCC(C(O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C20H20F2N2O/c21-18-4-2-15(3-5-18)20(25)16-7-9-24(10-8-16)13-17-11-14(12-23)1-6-19(17)22/h1-6,11,16,20,25H,7-10,13H2
InChIKeyLGFZRDVCZIFFCJ-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.78
Rot. Bonds4

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

4-fluoro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 111109176) has the molecular formula C20H20F2N2O and a molecular weight of 342.39 g/mol. Its IUPAC name is 4-fluoro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzonitrile
PubChem CID111109176
Molecular FormulaC20H20F2N2O
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name4-fluoro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(F)c(CN2CCC(C(O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C20H20F2N2O/c21-18-4-2-15(3-5-18)20(25)16-7-9-24(10-8-16)13-17-11-14(12-23)1-6-19(17)22/h1-6,11,16,20,25H,7-10,13H2
InChIKeyLGFZRDVCZIFFCJ-UHFFFAOYSA-N
XLogP3.78
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
CID 103657062
1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 48939988
4-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 113254203
3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 61441581
4-fluoro-3-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile
CID 95344628
3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile
CID 79411069
4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 61224808
4-fluoro-3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63248960
methyl 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carboxylate
CID 24702391
3-[(4-cyclopentylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 60745013
4-[[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzonitrile
CID 33349056
4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile
CID 24693249

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzonitrile (CID 111109176) is 4-fluoro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzonitrile is N#Cc1ccc(F)c(CN2CCC(C(O)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 4-fluoro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is LGFZRDVCZIFFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O/c21-18-4-2-15(3-5-18)20(25)16-7-9-24(10-8-16)13-17-11-14(12-23)1-6-19(17)22/h1-6,11,16,20,25H,7-10,13H2.
What are the key properties of 4-fluoro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzonitrile?
4-fluoro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 342.39 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 111109176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).