3,3-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-2-one

C14H15F3N2O2 — CID 63607589

IUPAC3,3-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H15F3N2O2/c1-13(2)12(21)18-7-8-19(13)11(20)9-5-3-4-6-10(9)14(15,16)17/h3-6H,7-8H2,1-2H3,(H,18,21)
InChIKeyLCBNZXXOUYKCRA-UHFFFAOYSA-N
MW300.28 g/mol
LogP2.06
Rot. Bonds1

About 3,3-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-2-one

3,3-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-2-one (PubChem CID 63607589) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 3,3-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-2-one
PubChem CID63607589
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name3,3-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H15F3N2O2/c1-13(2)12(21)18-7-8-19(13)11(20)9-5-3-4-6-10(9)14(15,16)17/h3-6H,7-8H2,1-2H3,(H,18,21)
InChIKeyLCBNZXXOUYKCRA-UHFFFAOYSA-N
XLogP2.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-2-one?
The IUPAC name of 3,3-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-2-one (CID 63607589) is 3,3-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-2-one?
The canonical SMILES for 3,3-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-2-one is CC1(C)C(=O)NCCN1C(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 3,3-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-2-one?
The InChIKey is LCBNZXXOUYKCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-13(2)12(21)18-7-8-19(13)11(20)9-5-3-4-6-10(9)14(15,16)17/h3-6H,7-8H2,1-2H3,(H,18,21).
What are the key properties of 3,3-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-2-one?
3,3-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-2-one has a molecular weight of 300.28 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-2-one is sourced from PubChem (CID 63607589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).