4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methylfuran-2-carboxylic acid

C17H19FN2O3 — CID 22686030

IUPAC4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C17H19FN2O3/c1-12-13(10-16(23-12)17(21)22)11-19-6-8-20(9-7-19)15-5-3-2-4-14(15)18/h2-5,10H,6-9,11H2,1H3,(H,21,22)
InChIKeyVHOAUYUMYHHZTF-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.75
Rot. Bonds4

About 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methylfuran-2-carboxylic acid

4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 22686030) has the molecular formula C17H19FN2O3 and a molecular weight of 318.35 g/mol. Its IUPAC name is 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methylfuran-2-carboxylic acid
PubChem CID22686030
Molecular FormulaC17H19FN2O3
Molecular Weight318.35 g/mol
Exact Mass318.14
IUPAC Name4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C17H19FN2O3/c1-12-13(10-16(23-12)17(21)22)11-19-6-8-20(9-7-19)15-5-3-2-4-14(15)18/h2-5,10H,6-9,11H2,1H3,(H,21,22)
InChIKeyVHOAUYUMYHHZTF-UHFFFAOYSA-N
XLogP2.75
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methylfuran-2-carboxylic acid (CID 22686030) is 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CN1CCN(c2ccccc2F)CC1.
What is the InChIKey of 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is VHOAUYUMYHHZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3/c1-12-13(10-16(23-12)17(21)22)11-19-6-8-20(9-7-19)15-5-3-2-4-14(15)18/h2-5,10H,6-9,11H2,1H3,(H,21,22).
What are the key properties of 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methylfuran-2-carboxylic acid?
4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 318.35 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 22686030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).