5-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile

C14H17FN2 — CID 113256188

IUPAC5-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile
SMILESCC1(C)CCN(Cc2ccc(F)c(C#N)c2)C1
InChIInChI=1S/C14H17FN2/c1-14(2)5-6-17(10-14)9-11-3-4-13(15)12(7-11)8-16/h3-4,7H,5-6,9-10H2,1-2H3
InChIKeyLSPAYESKUPXKRM-UHFFFAOYSA-N
MW232.30 g/mol
LogP2.93
Rot. Bonds2

About 5-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile

5-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile (PubChem CID 113256188) has the molecular formula C14H17FN2 and a molecular weight of 232.30 g/mol. Its IUPAC name is 5-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile
PubChem CID113256188
Molecular FormulaC14H17FN2
Molecular Weight232.30 g/mol
Exact Mass232.14
IUPAC Name5-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile
SMILESCC1(C)CCN(Cc2ccc(F)c(C#N)c2)C1
InChIInChI=1S/C14H17FN2/c1-14(2)5-6-17(10-14)9-11-3-4-13(15)12(7-11)8-16/h3-4,7H,5-6,9-10H2,1-2H3
InChIKeyLSPAYESKUPXKRM-UHFFFAOYSA-N
XLogP2.93
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 103758584
5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
CID 107883133
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 113256160
5-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-2-fluorobenzonitrile
CID 107881011
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866
5-[(3,4-dimethylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
CID 103865064
ethyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68765124
2-fluoro-5-(1,4-oxazepan-4-ylmethyl)benzonitrile
CID 103758445
2-fluoro-5-[[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzonitrile
CID 129482269
2-fluoro-5-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 113256193
methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 103758264
tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68767674

Frequently Asked Questions

What is the IUPAC name of 5-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile (CID 113256188) is 5-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile is CC1(C)CCN(Cc2ccc(F)c(C#N)c2)C1.
What is the InChIKey of 5-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile?
The InChIKey is LSPAYESKUPXKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2/c1-14(2)5-6-17(10-14)9-11-3-4-13(15)12(7-11)8-16/h3-4,7H,5-6,9-10H2,1-2H3.
What are the key properties of 5-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile?
5-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile has a molecular weight of 232.30 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 113256188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).