2-[(3,3-diethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile

C16H21FN2 — CID 103760887

IUPAC2-[(3,3-diethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile
SMILESCCC1(CC)CCN(Cc2cc(F)ccc2C#N)C1
InChIInChI=1S/C16H21FN2/c1-3-16(4-2)7-8-19(12-16)11-14-9-15(17)6-5-13(14)10-18/h5-6,9H,3-4,7-8,11-12H2,1-2H3
InChIKeyCYYXEYQEMIULJE-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.71
Rot. Bonds4

About 2-[(3,3-diethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile

2-[(3,3-diethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile (PubChem CID 103760887) has the molecular formula C16H21FN2 and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-[(3,3-diethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(3,3-diethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile
PubChem CID103760887
Molecular FormulaC16H21FN2
Molecular Weight260.36 g/mol
Exact Mass260.17
IUPAC Name2-[(3,3-diethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile
SMILESCCC1(CC)CCN(Cc2cc(F)ccc2C#N)C1
InChIInChI=1S/C16H21FN2/c1-3-16(4-2)7-8-19(12-16)11-14-9-15(17)6-5-13(14)10-18/h5-6,9H,3-4,7-8,11-12H2,1-2H3
InChIKeyCYYXEYQEMIULJE-UHFFFAOYSA-N
XLogP3.71
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(3,3-diethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzonitrile
CID 80702243
1-[(2-cyano-5-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile
CID 103994118
4-fluoro-2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile
CID 115873563
4-fluoro-2-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile
CID 102794953
2-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 107902824
4-fluoro-2-[[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 129484544
2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-4-fluorobenzonitrile
CID 81107909
4-fluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 64765966
2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 103760705
ethyl 4-[(2-cyano-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 103760545
4-fluoro-2-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile
CID 107906014
2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 107902993

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-diethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(3,3-diethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile (CID 103760887) is 2-[(3,3-diethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(3,3-diethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(3,3-diethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile is CCC1(CC)CCN(Cc2cc(F)ccc2C#N)C1.
What is the InChIKey of 2-[(3,3-diethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is CYYXEYQEMIULJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2/c1-3-16(4-2)7-8-19(12-16)11-14-9-15(17)6-5-13(14)10-18/h5-6,9H,3-4,7-8,11-12H2,1-2H3.
What are the key properties of 2-[(3,3-diethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile?
2-[(3,3-diethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile has a molecular weight of 260.36 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-diethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 103760887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).