5-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]furan-2-carbaldehyde

C17H19FN2O2 — CID 169332323

IUPAC5-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]furan-2-carbaldehyde
SMILESCCN1CCN(c2ccc(-c3ccc(C=O)o3)cc2F)CC1
InChIInChI=1S/C17H19FN2O2/c1-2-19-7-9-20(10-8-19)16-5-3-13(11-15(16)18)17-6-4-14(12-21)22-17/h3-6,11-12H,2,7-10H2,1H3
InChIKeyPEIFKHQYEAUAPO-UHFFFAOYSA-N
MW302.35 g/mol
LogP3.04
Rot. Bonds4

About 5-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]furan-2-carbaldehyde

5-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]furan-2-carbaldehyde (PubChem CID 169332323) has the molecular formula C17H19FN2O2 and a molecular weight of 302.35 g/mol. Its IUPAC name is 5-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]furan-2-carbaldehyde
PubChem CID169332323
Molecular FormulaC17H19FN2O2
Molecular Weight302.35 g/mol
Exact Mass302.14
IUPAC Name5-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]furan-2-carbaldehyde
SMILESCCN1CCN(c2ccc(-c3ccc(C=O)o3)cc2F)CC1
InChIInChI=1S/C17H19FN2O2/c1-2-19-7-9-20(10-8-19)16-5-3-13(11-15(16)18)17-6-4-14(12-21)22-17/h3-6,11-12H,2,7-10H2,1H3
InChIKeyPEIFKHQYEAUAPO-UHFFFAOYSA-N
XLogP3.04
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]furan-2-carbaldehyde?
The IUPAC name of 5-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]furan-2-carbaldehyde (CID 169332323) is 5-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]furan-2-carbaldehyde is CCN1CCN(c2ccc(-c3ccc(C=O)o3)cc2F)CC1.
What is the InChIKey of 5-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]furan-2-carbaldehyde?
The InChIKey is PEIFKHQYEAUAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O2/c1-2-19-7-9-20(10-8-19)16-5-3-13(11-15(16)18)17-6-4-14(12-21)22-17/h3-6,11-12H,2,7-10H2,1H3.
What are the key properties of 5-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]furan-2-carbaldehyde?
5-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]furan-2-carbaldehyde has a molecular weight of 302.35 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]furan-2-carbaldehyde is sourced from PubChem (CID 169332323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).