4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile

C15H19FN2 — CID 83137192

IUPAC4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile
SMILESCCC1CCC(C)N1Cc1ccc(C#N)cc1F
InChIInChI=1S/C15H19FN2/c1-3-14-7-4-11(2)18(14)10-13-6-5-12(9-17)8-15(13)16/h5-6,8,11,14H,3-4,7,10H2,1-2H3
InChIKeyPPOHYOGXDCPFDS-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.46
Rot. Bonds3

About 4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile

4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile (PubChem CID 83137192) has the molecular formula C15H19FN2 and a molecular weight of 246.33 g/mol. Its IUPAC name is 4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile
PubChem CID83137192
Molecular FormulaC15H19FN2
Molecular Weight246.33 g/mol
Exact Mass246.15
IUPAC Name4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile
SMILESCCC1CCC(C)N1Cc1ccc(C#N)cc1F
InChIInChI=1S/C15H19FN2/c1-3-14-7-4-11(2)18(14)10-13-6-5-12(9-17)8-15(13)16/h5-6,8,11,14H,3-4,7,10H2,1-2H3
InChIKeyPPOHYOGXDCPFDS-UHFFFAOYSA-N
XLogP3.46
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]benzonitrile
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CID 79687406
3-[(2,6-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 43184956
4-amino-3-(2-ethyl-5-methylpyrrolidin-1-yl)benzonitrile
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4-[2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 83219732
4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile
CID 103577192
4-[(4-amino-3-methylpiperidin-1-yl)methyl]-3-fluorobenzonitrile
CID 79867580
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
3-fluoro-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile
CID 63373269
4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106788307
3-fluoro-4-[[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]benzonitrile
CID 100838927
4-[[4-(cyanomethyl)piperazin-1-yl]methyl]-3-fluorobenzonitrile
CID 63336896

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile (CID 83137192) is 4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile is CCC1CCC(C)N1Cc1ccc(C#N)cc1F.
What is the InChIKey of 4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile?
The InChIKey is PPOHYOGXDCPFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2/c1-3-14-7-4-11(2)18(14)10-13-6-5-12(9-17)8-15(13)16/h5-6,8,11,14H,3-4,7,10H2,1-2H3.
What are the key properties of 4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile?
4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile has a molecular weight of 246.33 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 83137192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).