2-fluoro-5-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile

C15H19FN2 — CID 113256193

IUPAC2-fluoro-5-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
SMILESCC(C)C1CCN(Cc2ccc(F)c(C#N)c2)C1
InChIInChI=1S/C15H19FN2/c1-11(2)13-5-6-18(10-13)9-12-3-4-15(16)14(7-12)8-17/h3-4,7,11,13H,5-6,9-10H2,1-2H3
InChIKeyGSKSRMMFHPRENU-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.18
Rot. Bonds3

About 2-fluoro-5-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile

2-fluoro-5-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile (PubChem CID 113256193) has the molecular formula C15H19FN2 and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-fluoro-5-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
PubChem CID113256193
Molecular FormulaC15H19FN2
Molecular Weight246.33 g/mol
Exact Mass246.15
IUPAC Name2-fluoro-5-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
SMILESCC(C)C1CCN(Cc2ccc(F)c(C#N)c2)C1
InChIInChI=1S/C15H19FN2/c1-11(2)13-5-6-18(10-13)9-12-3-4-15(16)14(7-12)8-17/h3-4,7,11,13H,5-6,9-10H2,1-2H3
InChIKeyGSKSRMMFHPRENU-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
CID 107883133
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 113256160
4-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 113254203
5-[(3,4-dimethylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
CID 103865064
3-[2-fluoro-5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
CID 115966719
2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 103912370
4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]pyridine-2-carbonitrile
CID 112703461
2-fluoro-5-[[(3S)-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 97320656
5-[[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]methyl]-2-fluorobenzonitrile
CID 124806860
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866
methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 103758264
2-fluoro-5-[[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methyl]benzonitrile
CID 107881727

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile (CID 113256193) is 2-fluoro-5-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile is CC(C)C1CCN(Cc2ccc(F)c(C#N)c2)C1.
What is the InChIKey of 2-fluoro-5-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile?
The InChIKey is GSKSRMMFHPRENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2/c1-11(2)13-5-6-18(10-13)9-12-3-4-15(16)14(7-12)8-17/h3-4,7,11,13H,5-6,9-10H2,1-2H3.
What are the key properties of 2-fluoro-5-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile?
2-fluoro-5-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile has a molecular weight of 246.33 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 113256193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).