3-butan-2-yl-1-[1-(trifluoromethyl)cyclopropyl]piperazine-2,5-dione

C12H17F3N2O2 — CID 106211030

IUPAC3-butan-2-yl-1-[1-(trifluoromethyl)cyclopropyl]piperazine-2,5-dione
SMILESCCC(C)C1NC(=O)CN(C2(C(F)(F)F)CC2)C1=O
InChIInChI=1S/C12H17F3N2O2/c1-3-7(2)9-10(19)17(6-8(18)16-9)11(4-5-11)12(13,14)15/h7,9H,3-6H2,1-2H3,(H,16,18)
InChIKeySOHCHCXOYUJWMY-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.45
Rot. Bonds3

About 3-butan-2-yl-1-[1-(trifluoromethyl)cyclopropyl]piperazine-2,5-dione

3-butan-2-yl-1-[1-(trifluoromethyl)cyclopropyl]piperazine-2,5-dione (PubChem CID 106211030) has the molecular formula C12H17F3N2O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is 3-butan-2-yl-1-[1-(trifluoromethyl)cyclopropyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-1-[1-(trifluoromethyl)cyclopropyl]piperazine-2,5-dione
PubChem CID106211030
Molecular FormulaC12H17F3N2O2
Molecular Weight278.27 g/mol
Exact Mass278.12
IUPAC Name3-butan-2-yl-1-[1-(trifluoromethyl)cyclopropyl]piperazine-2,5-dione
SMILESCCC(C)C1NC(=O)CN(C2(C(F)(F)F)CC2)C1=O
InChIInChI=1S/C12H17F3N2O2/c1-3-7(2)9-10(19)17(6-8(18)16-9)11(4-5-11)12(13,14)15/h7,9H,3-6H2,1-2H3,(H,16,18)
InChIKeySOHCHCXOYUJWMY-UHFFFAOYSA-N
XLogP1.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[1-(trifluoromethyl)cyclopropyl]piperazine-2,5-dione?
The IUPAC name of 3-butan-2-yl-1-[1-(trifluoromethyl)cyclopropyl]piperazine-2,5-dione (CID 106211030) is 3-butan-2-yl-1-[1-(trifluoromethyl)cyclopropyl]piperazine-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-1-[1-(trifluoromethyl)cyclopropyl]piperazine-2,5-dione?
The canonical SMILES for 3-butan-2-yl-1-[1-(trifluoromethyl)cyclopropyl]piperazine-2,5-dione is CCC(C)C1NC(=O)CN(C2(C(F)(F)F)CC2)C1=O.
What is the InChIKey of 3-butan-2-yl-1-[1-(trifluoromethyl)cyclopropyl]piperazine-2,5-dione?
The InChIKey is SOHCHCXOYUJWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2/c1-3-7(2)9-10(19)17(6-8(18)16-9)11(4-5-11)12(13,14)15/h7,9H,3-6H2,1-2H3,(H,16,18).
What are the key properties of 3-butan-2-yl-1-[1-(trifluoromethyl)cyclopropyl]piperazine-2,5-dione?
3-butan-2-yl-1-[1-(trifluoromethyl)cyclopropyl]piperazine-2,5-dione has a molecular weight of 278.27 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-[1-(trifluoromethyl)cyclopropyl]piperazine-2,5-dione is sourced from PubChem (CID 106211030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).