3-[[3-(ethylaminomethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile

C16H22FN3 — CID 107119960

IUPAC3-[[3-(ethylaminomethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile
SMILESCCNCC1CCCN(Cc2cccc(C#N)c2F)C1
InChIInChI=1S/C16H22FN3/c1-2-19-10-13-5-4-8-20(11-13)12-15-7-3-6-14(9-18)16(15)17/h3,6-7,13,19H,2,4-5,8,10-12H2,1H3
InChIKeyYMPORYYKUSCLPQ-UHFFFAOYSA-N
MW275.37 g/mol
LogP2.52
Rot. Bonds5

About 3-[[3-(ethylaminomethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile

3-[[3-(ethylaminomethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile (PubChem CID 107119960) has the molecular formula C16H22FN3 and a molecular weight of 275.37 g/mol. Its IUPAC name is 3-[[3-(ethylaminomethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[3-(ethylaminomethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile
PubChem CID107119960
Molecular FormulaC16H22FN3
Molecular Weight275.37 g/mol
Exact Mass275.18
IUPAC Name3-[[3-(ethylaminomethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile
SMILESCCNCC1CCCN(Cc2cccc(C#N)c2F)C1
InChIInChI=1S/C16H22FN3/c1-2-19-10-13-5-4-8-20(11-13)12-15-7-3-6-14(9-18)16(15)17/h3,6-7,13,19H,2,4-5,8,10-12H2,1H3
InChIKeyYMPORYYKUSCLPQ-UHFFFAOYSA-N
XLogP2.52
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[3-(ethylaminomethyl)piperidin-1-yl]methyl]-2-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

3-[(4-ethylazepan-1-yl)methyl]-2-fluorobenzonitrile
CID 103912239
2-fluoro-3-[(3-methoxypiperidin-1-yl)methyl]benzonitrile
CID 103912132
methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-3-carboxylate
CID 103912126
N-[[1-[(2-methylphenyl)methyl]piperidin-3-yl]methyl]ethanamine
CID 54793885
2-[1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid
CID 107118829
2-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86311278
2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 103912370
1-[[(3R)-1-[(2-cyanophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea
CID 95228427
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2-fluorobenzonitrile
CID 103912005
N-[[(3S)-1-[(2-cyanophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyacetamide
CID 95213607
3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
CID 107114952
N-[[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-yl]methyl]ethanamine
CID 102616382

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(ethylaminomethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[[3-(ethylaminomethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile (CID 107119960) is 3-[[3-(ethylaminomethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[[3-(ethylaminomethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[[3-(ethylaminomethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile is CCNCC1CCCN(Cc2cccc(C#N)c2F)C1.
What is the InChIKey of 3-[[3-(ethylaminomethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile?
The InChIKey is YMPORYYKUSCLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3/c1-2-19-10-13-5-4-8-20(11-13)12-15-7-3-6-14(9-18)16(15)17/h3,6-7,13,19H,2,4-5,8,10-12H2,1H3.
What are the key properties of 3-[[3-(ethylaminomethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile?
3-[[3-(ethylaminomethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 275.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(ethylaminomethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107119960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).