2-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]benzonitrile

C21H22F2N2 — CID 134142152

IUPAC2-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCC(F)(F)C(CCc2ccccc2)C1
InChIInChI=1S/C21H22F2N2/c22-21(23)12-13-25(15-19-9-5-4-8-18(19)14-24)16-20(21)11-10-17-6-2-1-3-7-17/h1-9,20H,10-13,15-16H2
InChIKeyQQSFZDUKBGDGFJ-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.65
Rot. Bonds5

About 2-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]benzonitrile

2-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 134142152) has the molecular formula C21H22F2N2 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]benzonitrile
PubChem CID134142152
Molecular FormulaC21H22F2N2
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name2-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCC(F)(F)C(CCc2ccccc2)C1
InChIInChI=1S/C21H22F2N2/c22-21(23)12-13-25(15-19-9-5-4-8-18(19)14-24)16-20(21)11-10-17-6-2-1-3-7-17/h1-9,20H,10-13,15-16H2
InChIKeyQQSFZDUKBGDGFJ-UHFFFAOYSA-N
XLogP4.65
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]benzonitrile (CID 134142152) is 2-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]benzonitrile is N#Cc1ccccc1CN1CCC(F)(F)C(CCc2ccccc2)C1.
What is the InChIKey of 2-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is QQSFZDUKBGDGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2/c22-21(23)12-13-25(15-19-9-5-4-8-18(19)14-24)16-20(21)11-10-17-6-2-1-3-7-17/h1-9,20H,10-13,15-16H2.
What are the key properties of 2-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]benzonitrile?
2-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 340.42 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 134142152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).