4-fluoro-3-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile

C14H13FN2O2 — CID 79507329

IUPAC4-fluoro-3-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile
SMILESCC1CC(=O)N(Cc2cc(C#N)ccc2F)C(=O)C1
InChIInChI=1S/C14H13FN2O2/c1-9-4-13(18)17(14(19)5-9)8-11-6-10(7-16)2-3-12(11)15/h2-3,6,9H,4-5,8H2,1H3
InChIKeyDOUZZIWMCIXUFK-UHFFFAOYSA-N
MW260.27 g/mol
LogP1.98
Rot. Bonds2

About 4-fluoro-3-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile

4-fluoro-3-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile (PubChem CID 79507329) has the molecular formula C14H13FN2O2 and a molecular weight of 260.27 g/mol. Its IUPAC name is 4-fluoro-3-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile
PubChem CID79507329
Molecular FormulaC14H13FN2O2
Molecular Weight260.27 g/mol
Exact Mass260.10
IUPAC Name4-fluoro-3-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile
SMILESCC1CC(=O)N(Cc2cc(C#N)ccc2F)C(=O)C1
InChIInChI=1S/C14H13FN2O2/c1-9-4-13(18)17(14(19)5-9)8-11-6-10(7-16)2-3-12(11)15/h2-3,6,9H,4-5,8H2,1H3
InChIKeyDOUZZIWMCIXUFK-UHFFFAOYSA-N
XLogP1.98
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 66067299
4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 61224808
3-[(2,6-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 43184956
4-fluoro-3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile
CID 64680346
2-[1-[(5-cyano-2-fluorophenyl)methyl]azetidin-3-yl]acetic acid
CID 64615910
3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile
CID 79411069
4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile
CID 24693249
3-[(2,3-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 55040035
1-[(2-amino-5-fluorophenyl)methyl]-4-methylpiperidine-2,6-dione
CID 79499662
3-[(4-acetylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 24703537
3-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzonitrile
CID 62205553
1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 48939988

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile (CID 79507329) is 4-fluoro-3-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile is CC1CC(=O)N(Cc2cc(C#N)ccc2F)C(=O)C1.
What is the InChIKey of 4-fluoro-3-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile?
The InChIKey is DOUZZIWMCIXUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2/c1-9-4-13(18)17(14(19)5-9)8-11-6-10(7-16)2-3-12(11)15/h2-3,6,9H,4-5,8H2,1H3.
What are the key properties of 4-fluoro-3-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile?
4-fluoro-3-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile has a molecular weight of 260.27 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 79507329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).