4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate

C17H19FN2O3 — CID 42185100

IUPAC4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate
SMILESCc1oc(C(=O)[O-])cc1C[NH+]1CCN(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
LogP-0.00
Rot. Bonds4

About 4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate

4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate (PubChem CID 42185100) has the molecular formula C17H19FN2O3 and a molecular weight of 318.35 g/mol. Its IUPAC name is 4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate.

Molecular Properties

Compound Name4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate
PubChem CID42185100
Molecular FormulaC17H19FN2O3
Molecular Weight318.35 g/mol
Exact Mass318.14
IUPAC Name4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate
SMILESCc1oc(C(=O)[O-])cc1C[NH+]1CCN(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
XLogP-0.00
TPSA60.95 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 ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate
CID 42234290
4-(azepan-1-ium-1-ylmethyl)-5-methylfuran-2-carboxylate
CID 42182061
4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 7013726
4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-6,8-dimethylchromen-2-one
CID 7720349
5-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)furan-2-carboxylate
CID 42229520
1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazin-1-ium
CID 6944085
1-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]piperazin-4-ium
CID 2173520
1-[(2,4-difluorophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6939728
3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate
CID 42229870
2,6-ditert-butyl-4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 7047458
1-(2-fluorophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7047568
1-(2-fluorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium
CID 6962469

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate?
The IUPAC name of 4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate (CID 42185100) is 4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate.
What is the SMILES notation for 4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate?
The canonical SMILES for 4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate is Cc1oc(C(=O)[O-])cc1C[NH+]1CCN(c2ccccc2F)CC1.
What is the InChIKey of 4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate?
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-ium-1-yl]methyl]-5-methylfuran-2-carboxylate?
4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate has a molecular weight of 318.35 g/mol, XLogP of -0.00, 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-ium-1-yl]methyl]-5-methylfuran-2-carboxylate is sourced from PubChem (CID 42185100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).