2-(3,3-dimethylpiperidin-1-yl)-6-fluorobenzonitrile

C14H17FN2 — CID 78957669

IUPAC2-(3,3-dimethylpiperidin-1-yl)-6-fluorobenzonitrile
SMILESCC1(C)CCCN(c2cccc(F)c2C#N)C1
InChIInChI=1S/C14H17FN2/c1-14(2)7-4-8-17(10-14)13-6-3-5-12(15)11(13)9-16/h3,5-6H,4,7-8,10H2,1-2H3
InChIKeyNGWLQMZQYAENET-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.32
Rot. Bonds1

About 2-(3,3-dimethylpiperidin-1-yl)-6-fluorobenzonitrile

2-(3,3-dimethylpiperidin-1-yl)-6-fluorobenzonitrile (PubChem CID 78957669) has the molecular formula C14H17FN2 and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-(3,3-dimethylpiperidin-1-yl)-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-(3,3-dimethylpiperidin-1-yl)-6-fluorobenzonitrile
PubChem CID78957669
Molecular FormulaC14H17FN2
Molecular Weight232.30 g/mol
Exact Mass232.14
IUPAC Name2-(3,3-dimethylpiperidin-1-yl)-6-fluorobenzonitrile
SMILESCC1(C)CCCN(c2cccc(F)c2C#N)C1
InChIInChI=1S/C14H17FN2/c1-14(2)7-4-8-17(10-14)13-6-3-5-12(15)11(13)9-16/h3,5-6H,4,7-8,10H2,1-2H3
InChIKeyNGWLQMZQYAENET-UHFFFAOYSA-N
XLogP3.32
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-cyano-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 79512608
2-(8-azaspiro[4.5]decan-8-yl)-6-fluorobenzonitrile
CID 78997474
2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)benzonitrile
CID 47114120
2-fluoro-6-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]benzonitrile
CID 129482310
2-fluoro-6-[3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]benzonitrile
CID 128977820
2-(3,3-dimethylpiperidin-1-yl)-6-fluorobenzenecarboximidamide
CID 79520152
2-[4-(1-acetylpiperidin-4-yl)azepan-1-yl]-6-fluorobenzonitrile
CID 154786225
2-fluoro-6-piperazin-1-ylbenzonitrile;hydrochloride
CID 42935470
2-[4-(dimethylamino)piperidin-1-yl]-6-fluorobenzonitrile
CID 78916048
2-(3,5-dioxopiperazin-1-yl)-6-fluorobenzonitrile
CID 79512638
1-(2-fluoro-5-methylphenyl)-3,3-dimethylpiperidine
CID 165121256
2-fluoro-6-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile
CID 133397854

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylpiperidin-1-yl)-6-fluorobenzonitrile?
The IUPAC name of 2-(3,3-dimethylpiperidin-1-yl)-6-fluorobenzonitrile (CID 78957669) is 2-(3,3-dimethylpiperidin-1-yl)-6-fluorobenzonitrile.
What is the SMILES notation for 2-(3,3-dimethylpiperidin-1-yl)-6-fluorobenzonitrile?
The canonical SMILES for 2-(3,3-dimethylpiperidin-1-yl)-6-fluorobenzonitrile is CC1(C)CCCN(c2cccc(F)c2C#N)C1.
What is the InChIKey of 2-(3,3-dimethylpiperidin-1-yl)-6-fluorobenzonitrile?
The InChIKey is NGWLQMZQYAENET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2/c1-14(2)7-4-8-17(10-14)13-6-3-5-12(15)11(13)9-16/h3,5-6H,4,7-8,10H2,1-2H3.
What are the key properties of 2-(3,3-dimethylpiperidin-1-yl)-6-fluorobenzonitrile?
2-(3,3-dimethylpiperidin-1-yl)-6-fluorobenzonitrile has a molecular weight of 232.30 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylpiperidin-1-yl)-6-fluorobenzonitrile is sourced from PubChem (CID 78957669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).