3-[(3-aminopiperidin-1-yl)methyl]-4-fluorobenzonitrile

C13H16FN3 — CID 61297606

IUPAC3-[(3-aminopiperidin-1-yl)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CN2CCCC(N)C2)c1
InChIInChI=1S/C13H16FN3/c14-13-4-3-10(7-15)6-11(13)8-17-5-1-2-12(16)9-17/h3-4,6,12H,1-2,5,8-9,16H2
InChIKeyFKFKWSCODVSYAX-UHFFFAOYSA-N
MW233.29 g/mol
LogP1.62
Rot. Bonds2

About 3-[(3-aminopiperidin-1-yl)methyl]-4-fluorobenzonitrile

3-[(3-aminopiperidin-1-yl)methyl]-4-fluorobenzonitrile (PubChem CID 61297606) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-[(3-aminopiperidin-1-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(3-aminopiperidin-1-yl)methyl]-4-fluorobenzonitrile
PubChem CID61297606
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name3-[(3-aminopiperidin-1-yl)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CN2CCCC(N)C2)c1
InChIInChI=1S/C13H16FN3/c14-13-4-3-10(7-15)6-11(13)8-17-5-1-2-12(16)9-17/h3-4,6,12H,1-2,5,8-9,16H2
InChIKeyFKFKWSCODVSYAX-UHFFFAOYSA-N
XLogP1.62
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 43403794
4-fluoro-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]benzonitrile
CID 36800430
4-fluoro-3-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
CID 62355947
4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 61205906
4-fluoro-3-[[3-(phenoxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86972233
4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 61224808
4-[[(3S)-3-aminopiperidin-1-yl]methyl]benzonitrile
CID 24904949
3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile
CID 79411069
4-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 113254203
1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 48939988
3-[(4-cyclopentylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 60745013
3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 61441581

Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminopiperidin-1-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(3-aminopiperidin-1-yl)methyl]-4-fluorobenzonitrile (CID 61297606) is 3-[(3-aminopiperidin-1-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(3-aminopiperidin-1-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(3-aminopiperidin-1-yl)methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(CN2CCCC(N)C2)c1.
What is the InChIKey of 3-[(3-aminopiperidin-1-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is FKFKWSCODVSYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c14-13-4-3-10(7-15)6-11(13)8-17-5-1-2-12(16)9-17/h3-4,6,12H,1-2,5,8-9,16H2.
What are the key properties of 3-[(3-aminopiperidin-1-yl)methyl]-4-fluorobenzonitrile?
3-[(3-aminopiperidin-1-yl)methyl]-4-fluorobenzonitrile has a molecular weight of 233.29 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminopiperidin-1-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 61297606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).