4-fluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]benzonitrile

C15H18FN3O — CID 103760889

IUPAC4-fluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]benzonitrile
SMILESCN1CCN(Cc2cc(F)ccc2C#N)C(C)(C)C1=O
InChIInChI=1S/C15H18FN3O/c1-15(2)14(20)18(3)6-7-19(15)10-12-8-13(16)5-4-11(12)9-17/h4-5,8H,6-7,10H2,1-3H3
InChIKeyOEVJQRAGBMYEMT-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.75
Rot. Bonds2

About 4-fluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]benzonitrile

4-fluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]benzonitrile (PubChem CID 103760889) has the molecular formula C15H18FN3O and a molecular weight of 275.33 g/mol. Its IUPAC name is 4-fluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]benzonitrile
PubChem CID103760889
Molecular FormulaC15H18FN3O
Molecular Weight275.33 g/mol
Exact Mass275.14
IUPAC Name4-fluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]benzonitrile
SMILESCN1CCN(Cc2cc(F)ccc2C#N)C(C)(C)C1=O
InChIInChI=1S/C15H18FN3O/c1-15(2)14(20)18(3)6-7-19(15)10-12-8-13(16)5-4-11(12)9-17/h4-5,8H,6-7,10H2,1-3H3
InChIKeyOEVJQRAGBMYEMT-UHFFFAOYSA-N
XLogP1.75
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]benzonitrile (CID 103760889) is 4-fluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]benzonitrile is CN1CCN(Cc2cc(F)ccc2C#N)C(C)(C)C1=O.
What is the InChIKey of 4-fluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]benzonitrile?
The InChIKey is OEVJQRAGBMYEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O/c1-15(2)14(20)18(3)6-7-19(15)10-12-8-13(16)5-4-11(12)9-17/h4-5,8H,6-7,10H2,1-3H3.
What are the key properties of 4-fluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]benzonitrile?
4-fluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]benzonitrile has a molecular weight of 275.33 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 103760889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).