3,5-difluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzonitrile

C14H15F2N3O — CID 81283478

IUPAC3,5-difluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzonitrile
SMILESCN1CCN(c2c(F)cc(C#N)cc2F)C(C)(C)C1=O
InChIInChI=1S/C14H15F2N3O/c1-14(2)13(20)18(3)4-5-19(14)12-10(15)6-9(8-17)7-11(12)16/h6-7H,4-5H2,1-3H3
InChIKeyUQSNCRHNPHRMSO-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.89
Rot. Bonds1

About 3,5-difluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzonitrile

3,5-difluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzonitrile (PubChem CID 81283478) has the molecular formula C14H15F2N3O and a molecular weight of 279.29 g/mol. Its IUPAC name is 3,5-difluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzonitrile
PubChem CID81283478
Molecular FormulaC14H15F2N3O
Molecular Weight279.29 g/mol
Exact Mass279.12
IUPAC Name3,5-difluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzonitrile
SMILESCN1CCN(c2c(F)cc(C#N)cc2F)C(C)(C)C1=O
InChIInChI=1S/C14H15F2N3O/c1-14(2)13(20)18(3)4-5-19(14)12-10(15)6-9(8-17)7-11(12)16/h6-7H,4-5H2,1-3H3
InChIKeyUQSNCRHNPHRMSO-UHFFFAOYSA-N
XLogP1.89
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzonitrile?
The IUPAC name of 3,5-difluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzonitrile (CID 81283478) is 3,5-difluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzonitrile?
The canonical SMILES for 3,5-difluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzonitrile is CN1CCN(c2c(F)cc(C#N)cc2F)C(C)(C)C1=O.
What is the InChIKey of 3,5-difluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzonitrile?
The InChIKey is UQSNCRHNPHRMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O/c1-14(2)13(20)18(3)4-5-19(14)12-10(15)6-9(8-17)7-11(12)16/h6-7H,4-5H2,1-3H3.
What are the key properties of 3,5-difluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzonitrile?
3,5-difluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzonitrile has a molecular weight of 279.29 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzonitrile is sourced from PubChem (CID 81283478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).