3-fluoro-4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzonitrile

C16H20FN3 — CID 62274768

IUPAC3-fluoro-4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCC2C2CCCN2)c(F)c1
InChIInChI=1S/C16H20FN3/c17-14-9-12(10-18)5-6-13(14)11-20-8-2-4-16(20)15-3-1-7-19-15/h5-6,9,15-16,19H,1-4,7-8,11H2
InChIKeyYEABRRQULVDCOF-UHFFFAOYSA-N
MW273.35 g/mol
LogP2.41
Rot. Bonds3

About 3-fluoro-4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzonitrile

3-fluoro-4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzonitrile (PubChem CID 62274768) has the molecular formula C16H20FN3 and a molecular weight of 273.35 g/mol. Its IUPAC name is 3-fluoro-4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzonitrile
PubChem CID62274768
Molecular FormulaC16H20FN3
Molecular Weight273.35 g/mol
Exact Mass273.16
IUPAC Name3-fluoro-4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCC2C2CCCN2)c(F)c1
InChIInChI=1S/C16H20FN3/c17-14-9-12(10-18)5-6-13(14)11-20-8-2-4-16(20)15-3-1-7-19-15/h5-6,9,15-16,19H,1-4,7-8,11H2
InChIKeyYEABRRQULVDCOF-UHFFFAOYSA-N
XLogP2.41
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzamide
CID 62274944
1-[(2,5-difluorophenyl)methyl]-2-pyrrolidin-2-ylpyrrolidine
CID 62275065
4-[[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile
CID 95343486
1-[(5-bromo-2-fluorophenyl)methyl]-2-pyrrolidin-2-ylpyrrolidine
CID 62273349
3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile
CID 79687406
3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-fluorobenzonitrile
CID 102726395
1-[(2-bromo-5-chlorophenyl)methyl]-2-pyrrolidin-2-ylpyrrolidine
CID 66157263
4-[(2-acetylpiperidin-1-yl)methyl]-3-fluorobenzonitrile
CID 55259106
2-pyrrolidin-2-yl-1-[(2,4,5-trimethylphenyl)methyl]pyrrolidine
CID 104869393
1-[(2,5-dimethylphenyl)methyl]-2-pyrrolidin-2-ylpyrrolidine
CID 55054099
2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-2-yl]acetic acid
CID 61009992
3-fluoro-4-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 95327863

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzonitrile (CID 62274768) is 3-fluoro-4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzonitrile is N#Cc1ccc(CN2CCCC2C2CCCN2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzonitrile?
The InChIKey is YEABRRQULVDCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3/c17-14-9-12(10-18)5-6-13(14)11-20-8-2-4-16(20)15-3-1-7-19-15/h5-6,9,15-16,19H,1-4,7-8,11H2.
What are the key properties of 3-fluoro-4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzonitrile?
3-fluoro-4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzonitrile has a molecular weight of 273.35 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 62274768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).