1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid

C12H17F3N2O3 — CID 62971965

IUPAC1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)N2CCN(CC(F)(F)F)CC2)CCC1
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)8-16-4-6-17(7-5-16)9(18)11(10(19)20)2-1-3-11/h1-8H2,(H,19,20)
InChIKeyDLONMEPOADGMKG-UHFFFAOYSA-N
MW294.27 g/mol
LogP0.95
Rot. Bonds3

About 1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid

1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid (PubChem CID 62971965) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
PubChem CID62971965
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)N2CCN(CC(F)(F)F)CC2)CCC1
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)8-16-4-6-17(7-5-16)9(18)11(10(19)20)2-1-3-11/h1-8H2,(H,19,20)
InChIKeyDLONMEPOADGMKG-UHFFFAOYSA-N
XLogP0.95
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid (CID 62971965) is 1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid is O=C(O)C1(C(=O)N2CCN(CC(F)(F)F)CC2)CCC1.
What is the InChIKey of 1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
The InChIKey is DLONMEPOADGMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c13-12(14,15)8-16-4-6-17(7-5-16)9(18)11(10(19)20)2-1-3-11/h1-8H2,(H,19,20).
What are the key properties of 1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid has a molecular weight of 294.27 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 62971965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).