5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]furan-2-carboxylic acid

C13H17F3N2O3 — CID 79085629

IUPAC5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]furan-2-carboxylic acid
SMILESCC(c1ccc(C(=O)O)o1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H17F3N2O3/c1-9(10-2-3-11(21-10)12(19)20)18-6-4-17(5-7-18)8-13(14,15)16/h2-3,9H,4-8H2,1H3,(H,19,20)
InChIKeyMJTRVIPANCYDCB-UHFFFAOYSA-N
MW306.28 g/mol
LogP2.22
Rot. Bonds4

About 5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]furan-2-carboxylic acid

5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]furan-2-carboxylic acid (PubChem CID 79085629) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]furan-2-carboxylic acid
PubChem CID79085629
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Name5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]furan-2-carboxylic acid
SMILESCC(c1ccc(C(=O)O)o1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H17F3N2O3/c1-9(10-2-3-11(21-10)12(19)20)18-6-4-17(5-7-18)8-13(14,15)16/h2-3,9H,4-8H2,1H3,(H,19,20)
InChIKeyMJTRVIPANCYDCB-UHFFFAOYSA-N
XLogP2.22
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]furan-2-carboxylic acid (CID 79085629) is 5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]furan-2-carboxylic acid is CC(c1ccc(C(=O)O)o1)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]furan-2-carboxylic acid?
The InChIKey is MJTRVIPANCYDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c1-9(10-2-3-11(21-10)12(19)20)18-6-4-17(5-7-18)8-13(14,15)16/h2-3,9H,4-8H2,1H3,(H,19,20).
What are the key properties of 5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]furan-2-carboxylic acid?
5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]furan-2-carboxylic acid has a molecular weight of 306.28 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 79085629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).