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

C15H19FN2 — CID 113254203

IUPAC4-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
SMILESCC(C)C1CCN(Cc2cc(C#N)ccc2F)C1
InChIInChI=1S/C15H19FN2/c1-11(2)13-5-6-18(9-13)10-14-7-12(8-17)3-4-15(14)16/h3-4,7,11,13H,5-6,9-10H2,1-2H3
InChIKeyUVJYHYQLKGQGPM-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.18
Rot. Bonds3

About 4-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile

4-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile (PubChem CID 113254203) has the molecular formula C15H19FN2 and a molecular weight of 246.33 g/mol. Its IUPAC name is 4-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
PubChem CID113254203
Molecular FormulaC15H19FN2
Molecular Weight246.33 g/mol
Exact Mass246.15
IUPAC Name4-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
SMILESCC(C)C1CCN(Cc2cc(C#N)ccc2F)C1
InChIInChI=1S/C15H19FN2/c1-11(2)13-5-6-18(9-13)10-14-7-12(8-17)3-4-15(14)16/h3-4,7,11,13H,5-6,9-10H2,1-2H3
InChIKeyUVJYHYQLKGQGPM-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

4-fluoro-3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
CID 103657062
4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 61224808
1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 48939988
2-fluoro-5-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 113256193
4-fluoro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzonitrile
CID 111109176
4-fluoro-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]benzonitrile
CID 36800430
3-[(3-aminopiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 61297606
3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile
CID 79411069
4-fluoro-3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63248960
2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 103912370
4-fluoro-3-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile
CID 95344628
4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile
CID 24693249

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile (CID 113254203) is 4-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile is CC(C)C1CCN(Cc2cc(C#N)ccc2F)C1.
What is the InChIKey of 4-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile?
The InChIKey is UVJYHYQLKGQGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2/c1-11(2)13-5-6-18(9-13)10-14-7-12(8-17)3-4-15(14)16/h3-4,7,11,13H,5-6,9-10H2,1-2H3.
What are the key properties of 4-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile?
4-fluoro-3-[(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 4-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 113254203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).