3-[4-(4-chlorophenoxy)piperidin-1-yl]-2-fluoro-6-hydroxybenzaldehyde

C18H17ClFNO3 — CID 88880163

IUPAC3-[4-(4-chlorophenoxy)piperidin-1-yl]-2-fluoro-6-hydroxybenzaldehyde
SMILESO=Cc1c(O)ccc(N2CCC(Oc3ccc(Cl)cc3)CC2)c1F
InChIInChI=1S/C18H17ClFNO3/c19-12-1-3-13(4-2-12)24-14-7-9-21(10-8-14)16-5-6-17(23)15(11-22)18(16)20/h1-6,11,14,23H,7-10H2
InChIKeyVRDGFZLOQZIBRC-UHFFFAOYSA-N
MW349.79 g/mol
LogP4.05
Rot. Bonds4

About 3-[4-(4-chlorophenoxy)piperidin-1-yl]-2-fluoro-6-hydroxybenzaldehyde

3-[4-(4-chlorophenoxy)piperidin-1-yl]-2-fluoro-6-hydroxybenzaldehyde (PubChem CID 88880163) has the molecular formula C18H17ClFNO3 and a molecular weight of 349.79 g/mol. Its IUPAC name is 3-[4-(4-chlorophenoxy)piperidin-1-yl]-2-fluoro-6-hydroxybenzaldehyde.

Molecular Properties

Compound Name3-[4-(4-chlorophenoxy)piperidin-1-yl]-2-fluoro-6-hydroxybenzaldehyde
PubChem CID88880163
Molecular FormulaC18H17ClFNO3
Molecular Weight349.79 g/mol
Exact Mass349.09
IUPAC Name3-[4-(4-chlorophenoxy)piperidin-1-yl]-2-fluoro-6-hydroxybenzaldehyde
SMILESO=Cc1c(O)ccc(N2CCC(Oc3ccc(Cl)cc3)CC2)c1F
InChIInChI=1S/C18H17ClFNO3/c19-12-1-3-13(4-2-12)24-14-7-9-21(10-8-14)16-5-6-17(23)15(11-22)18(16)20/h1-6,11,14,23H,7-10H2
InChIKeyVRDGFZLOQZIBRC-UHFFFAOYSA-N
XLogP4.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-(4-chlorophenoxy)piperidin-1-yl]-2-fluoro-6-hydroxybenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenoxy)piperidin-1-yl]-2-fluoro-6-hydroxybenzaldehyde?
The IUPAC name of 3-[4-(4-chlorophenoxy)piperidin-1-yl]-2-fluoro-6-hydroxybenzaldehyde (CID 88880163) is 3-[4-(4-chlorophenoxy)piperidin-1-yl]-2-fluoro-6-hydroxybenzaldehyde.
What is the SMILES notation for 3-[4-(4-chlorophenoxy)piperidin-1-yl]-2-fluoro-6-hydroxybenzaldehyde?
The canonical SMILES for 3-[4-(4-chlorophenoxy)piperidin-1-yl]-2-fluoro-6-hydroxybenzaldehyde is O=Cc1c(O)ccc(N2CCC(Oc3ccc(Cl)cc3)CC2)c1F.
What is the InChIKey of 3-[4-(4-chlorophenoxy)piperidin-1-yl]-2-fluoro-6-hydroxybenzaldehyde?
The InChIKey is VRDGFZLOQZIBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO3/c19-12-1-3-13(4-2-12)24-14-7-9-21(10-8-14)16-5-6-17(23)15(11-22)18(16)20/h1-6,11,14,23H,7-10H2.
What are the key properties of 3-[4-(4-chlorophenoxy)piperidin-1-yl]-2-fluoro-6-hydroxybenzaldehyde?
3-[4-(4-chlorophenoxy)piperidin-1-yl]-2-fluoro-6-hydroxybenzaldehyde has a molecular weight of 349.79 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenoxy)piperidin-1-yl]-2-fluoro-6-hydroxybenzaldehyde is sourced from PubChem (CID 88880163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).