3-(2,2-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile

C13H15FN2 — CID 102816378

IUPAC3-(2,2-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile
SMILESCC1(C)CCCN1c1cc(F)cc(C#N)c1
InChIInChI=1S/C13H15FN2/c1-13(2)4-3-5-16(13)12-7-10(9-15)6-11(14)8-12/h6-8H,3-5H2,1-2H3
InChIKeyUJLRRECEFFTUTE-UHFFFAOYSA-N
MW218.28 g/mol
LogP3.08
Rot. Bonds1

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

3-(2,2-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile (PubChem CID 102816378) has the molecular formula C13H15FN2 and a molecular weight of 218.28 g/mol. Its IUPAC name is 3-(2,2-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(2,2-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile
PubChem CID102816378
Molecular FormulaC13H15FN2
Molecular Weight218.28 g/mol
Exact Mass218.12
IUPAC Name3-(2,2-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile
SMILESCC1(C)CCCN1c1cc(F)cc(C#N)c1
InChIInChI=1S/C13H15FN2/c1-13(2)4-3-5-16(13)12-7-10(9-15)6-11(14)8-12/h6-8H,3-5H2,1-2H3
InChIKeyUJLRRECEFFTUTE-UHFFFAOYSA-N
XLogP3.08
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluoro-5-nitrophenyl)-2,2-dimethylpyrrolidine
CID 80748110
3-(azocan-1-yl)-5-fluorobenzonitrile
CID 102815222
3-(4,4-diethylpiperidin-1-yl)-5-fluorobenzonitrile
CID 102816346
3-(1,4-diazaspiro[5.5]undecan-1-yl)-5-fluorobenzonitrile
CID 102819076
3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzonitrile
CID 102816740
3-fluoro-5-(3-methylmorpholin-4-yl)benzonitrile
CID 102815380
3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-fluorobenzonitrile
CID 102819132
3-(2-ethyl-1,4-oxazepan-4-yl)-5-fluorobenzonitrile
CID 114218418
3-(2-ethylmorpholin-4-yl)-5-fluorobenzonitrile
CID 102815400
3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile
CID 102816312
3-fluoro-5-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 102817261
3-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 102816263

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile?
The IUPAC name of 3-(2,2-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile (CID 102816378) is 3-(2,2-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(2,2-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile?
The canonical SMILES for 3-(2,2-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile is CC1(C)CCCN1c1cc(F)cc(C#N)c1.
What is the InChIKey of 3-(2,2-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile?
The InChIKey is UJLRRECEFFTUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2/c1-13(2)4-3-5-16(13)12-7-10(9-15)6-11(14)8-12/h6-8H,3-5H2,1-2H3.
What are the key properties of 3-(2,2-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile?
3-(2,2-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile has a molecular weight of 218.28 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile is sourced from PubChem (CID 102816378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).