3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile

C14H14FN3O2 — CID 66067299

IUPAC3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
SMILESCC1(C)NCC(=O)N(Cc2cc(C#N)ccc2F)C1=O
InChIInChI=1S/C14H14FN3O2/c1-14(2)13(20)18(12(19)7-17-14)8-10-5-9(6-16)3-4-11(10)15/h3-5,17H,7-8H2,1-2H3
InChIKeyWYAVOTSLVVNOPF-UHFFFAOYSA-N
MW275.28 g/mol
LogP0.93
Rot. Bonds2

About 3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile

3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile (PubChem CID 66067299) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is 3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
PubChem CID66067299
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Name3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
SMILESCC1(C)NCC(=O)N(Cc2cc(C#N)ccc2F)C1=O
InChIInChI=1S/C14H14FN3O2/c1-14(2)13(20)18(12(19)7-17-14)8-10-5-9(6-16)3-4-11(10)15/h3-5,17H,7-8H2,1-2H3
InChIKeyWYAVOTSLVVNOPF-UHFFFAOYSA-N
XLogP0.93
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile
CID 102669763
2-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 107907323
3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile
CID 66067693
1-[(2,3-difluorophenyl)methyl]-3,3-dimethylpiperazine-2,6-dione
CID 66068262
4-fluoro-3-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile
CID 79507329
3-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzonitrile
CID 62205553
4-fluoro-3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile
CID 64680346
3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile
CID 63215053
4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile
CID 114481321
3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-fluorobenzonitrile
CID 66242758
4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile
CID 24693249
2-[1-[(5-cyano-2-fluorophenyl)methyl]azetidin-3-yl]acetic acid
CID 64615910

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile (CID 66067299) is 3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile is CC1(C)NCC(=O)N(Cc2cc(C#N)ccc2F)C1=O.
What is the InChIKey of 3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is WYAVOTSLVVNOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2/c1-14(2)13(20)18(12(19)7-17-14)8-10-5-9(6-16)3-4-11(10)15/h3-5,17H,7-8H2,1-2H3.
What are the key properties of 3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile?
3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile has a molecular weight of 275.28 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 66067299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).