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

C14H16FN3O — CID 107907299

IUPAC2-[(3,3-dimethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
SMILESCC1(C)NCCN(Cc2cc(F)ccc2C#N)C1=O
InChIInChI=1S/C14H16FN3O/c1-14(2)13(19)18(6-5-17-14)9-11-7-12(15)4-3-10(11)8-16/h3-4,7,17H,5-6,9H2,1-2H3
InChIKeyYCWXFVQSCPAPLG-UHFFFAOYSA-N
MW261.30 g/mol
LogP1.41
Rot. Bonds2

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

2-[(3,3-dimethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzonitrile (PubChem CID 107907299) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is 2-[(3,3-dimethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(3,3-dimethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
PubChem CID107907299
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name2-[(3,3-dimethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
SMILESCC1(C)NCCN(Cc2cc(F)ccc2C#N)C1=O
InChIInChI=1S/C14H16FN3O/c1-14(2)13(19)18(6-5-17-14)9-11-7-12(15)4-3-10(11)8-16/h3-4,7,17H,5-6,9H2,1-2H3
InChIKeyYCWXFVQSCPAPLG-UHFFFAOYSA-N
XLogP1.41
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 107907323
4-fluoro-2-[(3-methyl-2-oxopiperazin-1-yl)methyl]benzonitrile
CID 107907297
4-fluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]benzonitrile
CID 103760889
2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile
CID 107909168
2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 107902993
4-fluoro-2-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile
CID 102794953
2-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-4-fluorobenzonitrile
CID 103759953
1-[(3,4-difluorophenyl)methyl]-3,3-dimethylpiperazin-2-one
CID 82930055
4-fluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzonitrile
CID 80702243
1-[(2-cyano-5-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile
CID 103994118
2-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile
CID 107909174
4-fluoro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzonitrile
CID 107903076

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(3,3-dimethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzonitrile (CID 107907299) is 2-[(3,3-dimethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(3,3-dimethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(3,3-dimethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzonitrile is CC1(C)NCCN(Cc2cc(F)ccc2C#N)C1=O.
What is the InChIKey of 2-[(3,3-dimethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is YCWXFVQSCPAPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O/c1-14(2)13(19)18(6-5-17-14)9-11-7-12(15)4-3-10(11)8-16/h3-4,7,17H,5-6,9H2,1-2H3.
What are the key properties of 2-[(3,3-dimethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzonitrile?
2-[(3,3-dimethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzonitrile has a molecular weight of 261.30 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107907299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).