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

C14H18FN3 — CID 79993584

IUPAC2-[(3-amino-5-methylpiperidin-1-yl)methyl]-4-fluorobenzonitrile
SMILESCC1CC(N)CN(Cc2cc(F)ccc2C#N)C1
InChIInChI=1S/C14H18FN3/c1-10-4-14(17)9-18(7-10)8-12-5-13(15)3-2-11(12)6-16/h2-3,5,10,14H,4,7-9,17H2,1H3
InChIKeyLSXHSIXXVIBGIE-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.87
Rot. Bonds2

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

2-[(3-amino-5-methylpiperidin-1-yl)methyl]-4-fluorobenzonitrile (PubChem CID 79993584) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-[(3-amino-5-methylpiperidin-1-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(3-amino-5-methylpiperidin-1-yl)methyl]-4-fluorobenzonitrile
PubChem CID79993584
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC Name2-[(3-amino-5-methylpiperidin-1-yl)methyl]-4-fluorobenzonitrile
SMILESCC1CC(N)CN(Cc2cc(F)ccc2C#N)C1
InChIInChI=1S/C14H18FN3/c1-10-4-14(17)9-18(7-10)8-12-5-13(15)3-2-11(12)6-16/h2-3,5,10,14H,4,7-9,17H2,1H3
InChIKeyLSXHSIXXVIBGIE-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-[(5-fluoro-2-methylphenyl)methyl]-5-methylpiperidin-3-amine
CID 105372590
2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile
CID 113256637
5-[(3-amino-5-methylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 79986953
1-[(2-cyano-5-fluorophenyl)methyl]azetidine-3-carboxylic acid
CID 64763542
4-fluoro-2-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile
CID 102794953
2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 103760705
1-[(2-fluoro-4-methoxyphenyl)methyl]-5-methylpiperidin-3-amine
CID 102877833
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
[1-[(2-cyano-5-fluorophenyl)methyl]piperidin-3-yl]methanesulfonamide
CID 86770943
1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpiperidine
CID 22197972
1-[(3-chloro-5-fluorophenyl)methyl]-5-methylpiperidin-3-amine
CID 114453810

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-5-methylpiperidin-1-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(3-amino-5-methylpiperidin-1-yl)methyl]-4-fluorobenzonitrile (CID 79993584) is 2-[(3-amino-5-methylpiperidin-1-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(3-amino-5-methylpiperidin-1-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(3-amino-5-methylpiperidin-1-yl)methyl]-4-fluorobenzonitrile is CC1CC(N)CN(Cc2cc(F)ccc2C#N)C1.
What is the InChIKey of 2-[(3-amino-5-methylpiperidin-1-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is LSXHSIXXVIBGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3/c1-10-4-14(17)9-18(7-10)8-12-5-13(15)3-2-11(12)6-16/h2-3,5,10,14H,4,7-9,17H2,1H3.
What are the key properties of 2-[(3-amino-5-methylpiperidin-1-yl)methyl]-4-fluorobenzonitrile?
2-[(3-amino-5-methylpiperidin-1-yl)methyl]-4-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-[(3-amino-5-methylpiperidin-1-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 79993584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).