3-[4-fluoro-2-[4-(piperidin-1-ylmethyl)phenyl]phenyl]propanenitrile

C21H23FN2 — CID 154846633

IUPAC3-[4-fluoro-2-[4-(piperidin-1-ylmethyl)phenyl]phenyl]propanenitrile
SMILESN#CCCc1ccc(F)cc1-c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C21H23FN2/c22-20-11-10-18(5-4-12-23)21(15-20)19-8-6-17(7-9-19)16-24-13-2-1-3-14-24/h6-11,15H,1-5,13-14,16H2
InChIKeySXBHAACELUQYID-UHFFFAOYSA-N
MW322.43 g/mol
LogP4.93
Rot. Bonds5

About 3-[4-fluoro-2-[4-(piperidin-1-ylmethyl)phenyl]phenyl]propanenitrile

3-[4-fluoro-2-[4-(piperidin-1-ylmethyl)phenyl]phenyl]propanenitrile (PubChem CID 154846633) has the molecular formula C21H23FN2 and a molecular weight of 322.43 g/mol. Its IUPAC name is 3-[4-fluoro-2-[4-(piperidin-1-ylmethyl)phenyl]phenyl]propanenitrile.

Molecular Properties

Compound Name3-[4-fluoro-2-[4-(piperidin-1-ylmethyl)phenyl]phenyl]propanenitrile
PubChem CID154846633
Molecular FormulaC21H23FN2
Molecular Weight322.43 g/mol
Exact Mass322.18
IUPAC Name3-[4-fluoro-2-[4-(piperidin-1-ylmethyl)phenyl]phenyl]propanenitrile
SMILESN#CCCc1ccc(F)cc1-c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C21H23FN2/c22-20-11-10-18(5-4-12-23)21(15-20)19-8-6-17(7-9-19)16-24-13-2-1-3-14-24/h6-11,15H,1-5,13-14,16H2
InChIKeySXBHAACELUQYID-UHFFFAOYSA-N
XLogP4.93
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanenitrile
CID 51075570
1-[(4-fluorophenyl)methyl]pyrrolidine
CID 10631195
1-[(2-bromo-4-fluorophenyl)methyl]azepane
CID 60711853
1-[[4-[4-(2-piperidin-1-ylethyl)phenyl]phenyl]methyl]piperidine
CID 25147728
1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293981
[4-fluoro-2-(piperidin-1-ylmethyl)phenyl]methanamine
CID 64768327
[2-[4-(piperidin-1-ylmethyl)phenyl]phenyl]methanamine
CID 16793650
1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidine
CID 60711879
1-[(4-methylphenyl)methyl]azepane
CID 3951815
[2-(azepan-1-ylmethyl)-5-fluorophenyl]boronic acid
CID 54970471
1-[(2-bromo-5-fluorophenyl)methyl]azepane
CID 146004203
4-cyclohexyl-1-[(4-fluorophenyl)methyl]piperidine
CID 174420466

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-2-[4-(piperidin-1-ylmethyl)phenyl]phenyl]propanenitrile?
The IUPAC name of 3-[4-fluoro-2-[4-(piperidin-1-ylmethyl)phenyl]phenyl]propanenitrile (CID 154846633) is 3-[4-fluoro-2-[4-(piperidin-1-ylmethyl)phenyl]phenyl]propanenitrile.
What is the SMILES notation for 3-[4-fluoro-2-[4-(piperidin-1-ylmethyl)phenyl]phenyl]propanenitrile?
The canonical SMILES for 3-[4-fluoro-2-[4-(piperidin-1-ylmethyl)phenyl]phenyl]propanenitrile is N#CCCc1ccc(F)cc1-c1ccc(CN2CCCCC2)cc1.
What is the InChIKey of 3-[4-fluoro-2-[4-(piperidin-1-ylmethyl)phenyl]phenyl]propanenitrile?
The InChIKey is SXBHAACELUQYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2/c22-20-11-10-18(5-4-12-23)21(15-20)19-8-6-17(7-9-19)16-24-13-2-1-3-14-24/h6-11,15H,1-5,13-14,16H2.
What are the key properties of 3-[4-fluoro-2-[4-(piperidin-1-ylmethyl)phenyl]phenyl]propanenitrile?
3-[4-fluoro-2-[4-(piperidin-1-ylmethyl)phenyl]phenyl]propanenitrile has a molecular weight of 322.43 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-2-[4-(piperidin-1-ylmethyl)phenyl]phenyl]propanenitrile is sourced from PubChem (CID 154846633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).