4-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methoxymethyl]benzonitrile

C21H22F2N2O — CID 71785045

IUPAC4-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methoxymethyl]benzonitrile
SMILESN#Cc1ccc(COCC2CCN(Cc3ccc(F)c(F)c3)CC2)cc1
InChIInChI=1S/C21H22F2N2O/c22-20-6-5-19(11-21(20)23)13-25-9-7-18(8-10-25)15-26-14-17-3-1-16(12-24)2-4-17/h1-6,11,18H,7-10,13-15H2
InChIKeyIBSLQMBRKVLCMI-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.27
Rot. Bonds6

About 4-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methoxymethyl]benzonitrile

4-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methoxymethyl]benzonitrile (PubChem CID 71785045) has the molecular formula C21H22F2N2O and a molecular weight of 356.42 g/mol. Its IUPAC name is 4-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methoxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methoxymethyl]benzonitrile
PubChem CID71785045
Molecular FormulaC21H22F2N2O
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name4-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methoxymethyl]benzonitrile
SMILESN#Cc1ccc(COCC2CCN(Cc3ccc(F)c(F)c3)CC2)cc1
InChIInChI=1S/C21H22F2N2O/c22-20-6-5-19(11-21(20)23)13-25-9-7-18(8-10-25)15-26-14-17-3-1-16(12-24)2-4-17/h1-6,11,18H,7-10,13-15H2
InChIKeyIBSLQMBRKVLCMI-UHFFFAOYSA-N
XLogP4.27
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methoxymethyl]benzonitrile?
The IUPAC name of 4-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methoxymethyl]benzonitrile (CID 71785045) is 4-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methoxymethyl]benzonitrile.
What is the SMILES notation for 4-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methoxymethyl]benzonitrile?
The canonical SMILES for 4-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methoxymethyl]benzonitrile is N#Cc1ccc(COCC2CCN(Cc3ccc(F)c(F)c3)CC2)cc1.
What is the InChIKey of 4-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methoxymethyl]benzonitrile?
The InChIKey is IBSLQMBRKVLCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O/c22-20-6-5-19(11-21(20)23)13-25-9-7-18(8-10-25)15-26-14-17-3-1-16(12-24)2-4-17/h1-6,11,18H,7-10,13-15H2.
What are the key properties of 4-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methoxymethyl]benzonitrile?
4-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methoxymethyl]benzonitrile has a molecular weight of 356.42 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methoxymethyl]benzonitrile is sourced from PubChem (CID 71785045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).