4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile

C13H15FN2 — CID 61224808

IUPAC4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile
SMILESCC1CCN(Cc2cc(C#N)ccc2F)C1
InChIInChI=1S/C13H15FN2/c1-10-4-5-16(8-10)9-12-6-11(7-15)2-3-13(12)14/h2-3,6,10H,4-5,8-9H2,1H3
InChIKeyLZLJVANUMZLDAN-UHFFFAOYSA-N
MW218.28 g/mol
LogP2.54
Rot. Bonds2

About 4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile

4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile (PubChem CID 61224808) has the molecular formula C13H15FN2 and a molecular weight of 218.28 g/mol. Its IUPAC name is 4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile
PubChem CID61224808
Molecular FormulaC13H15FN2
Molecular Weight218.28 g/mol
Exact Mass218.12
IUPAC Name4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile
SMILESCC1CCN(Cc2cc(C#N)ccc2F)C1
InChIInChI=1S/C13H15FN2/c1-10-4-5-16(8-10)9-12-6-11(7-15)2-3-13(12)14/h2-3,6,10H,4-5,8-9H2,1H3
InChIKeyLZLJVANUMZLDAN-UHFFFAOYSA-N
XLogP2.54
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 113254203
1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile
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4-fluoro-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]benzonitrile
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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-(1-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
CID 103657062
4-fluoro-3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63248960
4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile
CID 24693249
4-fluoro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 43403794
4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 61205906
3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 61441581
methyl 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carboxylate
CID 24702391

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile (CID 61224808) is 4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile is CC1CCN(Cc2cc(C#N)ccc2F)C1.
What is the InChIKey of 4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile?
The InChIKey is LZLJVANUMZLDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2/c1-10-4-5-16(8-10)9-12-6-11(7-15)2-3-13(12)14/h2-3,6,10H,4-5,8-9H2,1H3.
What are the key properties of 4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile?
4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile has a molecular weight of 218.28 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 61224808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).