5-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile

C21H21F3N2 — CID 134145657

IUPAC5-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CN2CCC(F)(F)C(CCc3ccccc3)C2)ccc1F
InChIInChI=1S/C21H21F3N2/c22-20-9-7-17(12-18(20)13-25)14-26-11-10-21(23,24)19(15-26)8-6-16-4-2-1-3-5-16/h1-5,7,9,12,19H,6,8,10-11,14-15H2
InChIKeyJAXXJHCEOAXOPT-UHFFFAOYSA-N
MW358.41 g/mol
LogP4.79
Rot. Bonds5

About 5-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile

5-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile (PubChem CID 134145657) has the molecular formula C21H21F3N2 and a molecular weight of 358.41 g/mol. Its IUPAC name is 5-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile
PubChem CID134145657
Molecular FormulaC21H21F3N2
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name5-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CN2CCC(F)(F)C(CCc3ccccc3)C2)ccc1F
InChIInChI=1S/C21H21F3N2/c22-20-9-7-17(12-18(20)13-25)14-26-11-10-21(23,24)19(15-26)8-6-16-4-2-1-3-5-16/h1-5,7,9,12,19H,6,8,10-11,14-15H2
InChIKeyJAXXJHCEOAXOPT-UHFFFAOYSA-N
XLogP4.79
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile (CID 134145657) is 5-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile is N#Cc1cc(CN2CCC(F)(F)C(CCc3ccccc3)C2)ccc1F.
What is the InChIKey of 5-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile?
The InChIKey is JAXXJHCEOAXOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2/c22-20-9-7-17(12-18(20)13-25)14-26-11-10-21(23,24)19(15-26)8-6-16-4-2-1-3-5-16/h1-5,7,9,12,19H,6,8,10-11,14-15H2.
What are the key properties of 5-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile?
5-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 358.41 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4,4-difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 134145657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).