2-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-fluorobenzonitrile

C14H18FN3 — CID 79868700

IUPAC2-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-fluorobenzonitrile
SMILESCC1CN(Cc2ccc(F)cc2C#N)CCC1N
InChIInChI=1S/C14H18FN3/c1-10-8-18(5-4-14(10)17)9-11-2-3-13(15)6-12(11)7-16/h2-3,6,10,14H,4-5,8-9,17H2,1H3
InChIKeyCAYSFBJANOMPRE-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.87
Rot. Bonds2

About 2-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-fluorobenzonitrile

2-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-fluorobenzonitrile (PubChem CID 79868700) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-fluorobenzonitrile
PubChem CID79868700
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC Name2-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-fluorobenzonitrile
SMILESCC1CN(Cc2ccc(F)cc2C#N)CCC1N
InChIInChI=1S/C14H18FN3/c1-10-8-18(5-4-14(10)17)9-11-2-3-13(15)6-12(11)7-16/h2-3,6,10,14H,4-5,8-9,17H2,1H3
InChIKeyCAYSFBJANOMPRE-UHFFFAOYSA-N
XLogP1.87
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-chloro-4-fluorophenyl)methyl]-3-methylpiperidin-4-amine
CID 79867288
4-[(4-amino-3-methylpiperidin-1-yl)methyl]-3-fluorobenzonitrile
CID 79867580
1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63289430
5-fluoro-2-[(4-formylpiperidin-1-yl)methyl]benzonitrile
CID 55170778
2-[[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]-5-fluorobenzonitrile
CID 95766599
5-fluoro-2-[[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]methyl]benzonitrile
CID 97236443
(3R)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-amine
CID 24904864
2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-5-fluorobenzonitrile
CID 81108061
1-[(4-fluoro-2-methylphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120908869
4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile
CID 103577192
5-fluoro-2-[[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzonitrile
CID 97076768
5-fluoro-2-[[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile
CID 86771061

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-fluorobenzonitrile?
The IUPAC name of 2-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-fluorobenzonitrile (CID 79868700) is 2-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-fluorobenzonitrile is CC1CN(Cc2ccc(F)cc2C#N)CCC1N.
What is the InChIKey of 2-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-fluorobenzonitrile?
The InChIKey is CAYSFBJANOMPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3/c1-10-8-18(5-4-14(10)17)9-11-2-3-13(15)6-12(11)7-16/h2-3,6,10,14H,4-5,8-9,17H2,1H3.
What are the key properties of 2-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-fluorobenzonitrile?
2-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-fluorobenzonitrile has a molecular weight of 247.32 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-fluorobenzonitrile is sourced from PubChem (CID 79868700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).