2,2-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid

C13H19F3N2O3 — CID 64835575

IUPAC2,2-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H19F3N2O3/c1-12(2)8(9(12)11(20)21)10(19)18-5-3-17(4-6-18)7-13(14,15)16/h8-9H,3-7H2,1-2H3,(H,20,21)
InChIKeyJLLXNAWFDOYDTB-UHFFFAOYSA-N
MW308.30 g/mol
LogP1.05
Rot. Bonds3

About 2,2-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid

2,2-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 64835575) has the molecular formula C13H19F3N2O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID64835575
Molecular FormulaC13H19F3N2O3
Molecular Weight308.30 g/mol
Exact Mass308.13
IUPAC Name2,2-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H19F3N2O3/c1-12(2)8(9(12)11(20)21)10(19)18-5-3-17(4-6-18)7-13(14,15)16/h8-9H,3-7H2,1-2H3,(H,20,21)
InChIKeyJLLXNAWFDOYDTB-UHFFFAOYSA-N
XLogP1.05
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 64835575) is 2,2-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2,2-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is JLLXNAWFDOYDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O3/c1-12(2)8(9(12)11(20)21)10(19)18-5-3-17(4-6-18)7-13(14,15)16/h8-9H,3-7H2,1-2H3,(H,20,21).
What are the key properties of 2,2-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 308.30 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 64835575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).