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

C14H14FN3O2 — CID 107907323

IUPAC2-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
SMILESCC1(C)NCC(=O)N(Cc2cc(F)ccc2C#N)C1=O
InChIInChI=1S/C14H14FN3O2/c1-14(2)13(20)18(12(19)7-17-14)8-10-5-11(15)4-3-9(10)6-16/h3-5,17H,7-8H2,1-2H3
InChIKeyGJRSQCGFMQHBDN-UHFFFAOYSA-N
MW275.28 g/mol
LogP0.93
Rot. Bonds2

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

2-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile (PubChem CID 107907323) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is 2-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
PubChem CID107907323
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Name2-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
SMILESCC1(C)NCC(=O)N(Cc2cc(F)ccc2C#N)C1=O
InChIInChI=1S/C14H14FN3O2/c1-14(2)13(20)18(12(19)7-17-14)8-10-5-11(15)4-3-9(10)6-16/h3-5,17H,7-8H2,1-2H3
InChIKeyGJRSQCGFMQHBDN-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

2-[(3,3-dimethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 107907299
3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 66067299
2-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-4-fluorobenzonitrile
CID 103759953
3-chloro-4-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile
CID 102669763
4-fluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]benzonitrile
CID 103760889
1-[(2,3-difluorophenyl)methyl]-3,3-dimethylpiperazine-2,6-dione
CID 66068262
3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile
CID 66067693
2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile
CID 107909168
1-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione
CID 66069421
4-fluoro-2-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile
CID 102794953
2-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile
CID 107909174
2-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]piperazin-1-yl]methyl]-4-fluorobenzonitrile
CID 75426436

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile (CID 107907323) is 2-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile is CC1(C)NCC(=O)N(Cc2cc(F)ccc2C#N)C1=O.
What is the InChIKey of 2-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is GJRSQCGFMQHBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2/c1-14(2)13(20)18(12(19)7-17-14)8-10-5-11(15)4-3-9(10)6-16/h3-5,17H,7-8H2,1-2H3.
What are the key properties of 2-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile?
2-[(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 2-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107907323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).