3-(2,4-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile

C13H15FN2 — CID 102817496

IUPAC3-(2,4-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile
SMILESCC1CC(C)N(c2cc(F)cc(C#N)c2)C1
InChIInChI=1S/C13H15FN2/c1-9-3-10(2)16(8-9)13-5-11(7-15)4-12(14)6-13/h4-6,9-10H,3,8H2,1-2H3
InChIKeyJOLSAEBKNZWMPP-UHFFFAOYSA-N
MW218.28 g/mol
LogP2.93
Rot. Bonds1

About 3-(2,4-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile

3-(2,4-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile (PubChem CID 102817496) has the molecular formula C13H15FN2 and a molecular weight of 218.28 g/mol. Its IUPAC name is 3-(2,4-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(2,4-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile
PubChem CID102817496
Molecular FormulaC13H15FN2
Molecular Weight218.28 g/mol
Exact Mass218.12
IUPAC Name3-(2,4-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile
SMILESCC1CC(C)N(c2cc(F)cc(C#N)c2)C1
InChIInChI=1S/C13H15FN2/c1-9-3-10(2)16(8-9)13-5-11(7-15)4-12(14)6-13/h4-6,9-10H,3,8H2,1-2H3
InChIKeyJOLSAEBKNZWMPP-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,4-dimethylpyrrolidin-1-yl)benzonitrile
CID 115644097
3-fluoro-5-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile
CID 114221042
3-fluoro-5-(3-methylmorpholin-4-yl)benzonitrile
CID 102815380
1-[3-(2,4-dimethylpyrrolidin-1-yl)-5-fluorophenyl]-N-methylmethanamine
CID 106531107
3-fluoro-5-(2-methyl-2,3-dihydroindol-1-yl)benzonitrile
CID 102815035
3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzonitrile
CID 102816733
3-fluoro-5-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 102817261
3-(azocan-1-yl)-5-fluorobenzonitrile
CID 102815222
3-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 102816263
3-(2,3,5-trimethylpiperidin-1-yl)benzonitrile
CID 102817556
N-[1-(3-cyano-5-fluorophenyl)pyrrolidin-3-yl]acetamide
CID 102817209
3-(2,4-dimethylpyrrolidin-1-yl)-4-[(1R)-1-hydroxyethyl]benzonitrile
CID 104876872

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile?
The IUPAC name of 3-(2,4-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile (CID 102817496) is 3-(2,4-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(2,4-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile?
The canonical SMILES for 3-(2,4-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile is CC1CC(C)N(c2cc(F)cc(C#N)c2)C1.
What is the InChIKey of 3-(2,4-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile?
The InChIKey is JOLSAEBKNZWMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2/c1-9-3-10(2)16(8-9)13-5-11(7-15)4-12(14)6-13/h4-6,9-10H,3,8H2,1-2H3.
What are the key properties of 3-(2,4-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile?
3-(2,4-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile has a molecular weight of 218.28 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile is sourced from PubChem (CID 102817496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).