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

C13H17F3N2O3 — CID 62968587

IUPAC3-methyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]furan-2-carboxylic acid
SMILESCc1cc(CN2CCN(CC(F)(F)F)CC2)oc1C(=O)O
InChIInChI=1S/C13H17F3N2O3/c1-9-6-10(21-11(9)12(19)20)7-17-2-4-18(5-3-17)8-13(14,15)16/h6H,2-5,7-8H2,1H3,(H,19,20)
InChIKeyBUVCSCKWCIAMGT-UHFFFAOYSA-N
MW306.28 g/mol
LogP1.97
Rot. Bonds4

About 3-methyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]furan-2-carboxylic acid

3-methyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]furan-2-carboxylic acid (PubChem CID 62968587) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 3-methyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]furan-2-carboxylic acid
PubChem CID62968587
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Name3-methyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]furan-2-carboxylic acid
SMILESCc1cc(CN2CCN(CC(F)(F)F)CC2)oc1C(=O)O
InChIInChI=1S/C13H17F3N2O3/c1-9-6-10(21-11(9)12(19)20)7-17-2-4-18(5-3-17)8-13(14,15)16/h6H,2-5,7-8H2,1H3,(H,19,20)
InChIKeyBUVCSCKWCIAMGT-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]furan-2-carboxylic acid (CID 62968587) is 3-methyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]furan-2-carboxylic acid is Cc1cc(CN2CCN(CC(F)(F)F)CC2)oc1C(=O)O.
What is the InChIKey of 3-methyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]furan-2-carboxylic acid?
The InChIKey is BUVCSCKWCIAMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c1-9-6-10(21-11(9)12(19)20)7-17-2-4-18(5-3-17)8-13(14,15)16/h6H,2-5,7-8H2,1H3,(H,19,20).
What are the key properties of 3-methyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]furan-2-carboxylic acid?
3-methyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]furan-2-carboxylic acid has a molecular weight of 306.28 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 62968587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).