3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one

C14H17F3N2O — CID 63602482

IUPAC3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESCC1(C)NCCN(Cc2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C14H17F3N2O/c1-13(2)12(20)19(8-7-18-13)9-10-3-5-11(6-4-10)14(15,16)17/h3-6,18H,7-9H2,1-2H3
InChIKeyOLSXFDXXRIQGEL-UHFFFAOYSA-N
MW286.30 g/mol
LogP2.42
Rot. Bonds2

About 3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one

3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one (PubChem CID 63602482) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is 3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one
PubChem CID63602482
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESCC1(C)NCCN(Cc2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C14H17F3N2O/c1-13(2)12(20)19(8-7-18-13)9-10-3-5-11(6-4-10)14(15,16)17/h3-6,18H,7-9H2,1-2H3
InChIKeyOLSXFDXXRIQGEL-UHFFFAOYSA-N
XLogP2.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of 3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one (CID 63602482) is 3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for 3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one is CC1(C)NCCN(Cc2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of 3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The InChIKey is OLSXFDXXRIQGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O/c1-13(2)12(20)19(8-7-18-13)9-10-3-5-11(6-4-10)14(15,16)17/h3-6,18H,7-9H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one has a molecular weight of 286.30 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 63602482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).