3-fluoro-4-[4-(1-hydroxyethyl)piperidin-1-yl]benzaldehyde

C14H18FNO2 — CID 106836349

IUPAC3-fluoro-4-[4-(1-hydroxyethyl)piperidin-1-yl]benzaldehyde
SMILESCC(O)C1CCN(c2ccc(C=O)cc2F)CC1
InChIInChI=1S/C14H18FNO2/c1-10(18)12-4-6-16(7-5-12)14-3-2-11(9-17)8-13(14)15/h2-3,8-10,12,18H,4-7H2,1H3
InChIKeyDADKIZOYWLSRDE-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.24
Rot. Bonds3

About 3-fluoro-4-[4-(1-hydroxyethyl)piperidin-1-yl]benzaldehyde

3-fluoro-4-[4-(1-hydroxyethyl)piperidin-1-yl]benzaldehyde (PubChem CID 106836349) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-fluoro-4-[4-(1-hydroxyethyl)piperidin-1-yl]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-4-[4-(1-hydroxyethyl)piperidin-1-yl]benzaldehyde
PubChem CID106836349
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name3-fluoro-4-[4-(1-hydroxyethyl)piperidin-1-yl]benzaldehyde
SMILESCC(O)C1CCN(c2ccc(C=O)cc2F)CC1
InChIInChI=1S/C14H18FNO2/c1-10(18)12-4-6-16(7-5-12)14-3-2-11(9-17)8-13(14)15/h2-3,8-10,12,18H,4-7H2,1H3
InChIKeyDADKIZOYWLSRDE-UHFFFAOYSA-N
XLogP2.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-(1-hydroxyethyl)piperidin-1-yl]benzaldehyde?
The IUPAC name of 3-fluoro-4-[4-(1-hydroxyethyl)piperidin-1-yl]benzaldehyde (CID 106836349) is 3-fluoro-4-[4-(1-hydroxyethyl)piperidin-1-yl]benzaldehyde.
What is the SMILES notation for 3-fluoro-4-[4-(1-hydroxyethyl)piperidin-1-yl]benzaldehyde?
The canonical SMILES for 3-fluoro-4-[4-(1-hydroxyethyl)piperidin-1-yl]benzaldehyde is CC(O)C1CCN(c2ccc(C=O)cc2F)CC1.
What is the InChIKey of 3-fluoro-4-[4-(1-hydroxyethyl)piperidin-1-yl]benzaldehyde?
The InChIKey is DADKIZOYWLSRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-10(18)12-4-6-16(7-5-12)14-3-2-11(9-17)8-13(14)15/h2-3,8-10,12,18H,4-7H2,1H3.
What are the key properties of 3-fluoro-4-[4-(1-hydroxyethyl)piperidin-1-yl]benzaldehyde?
3-fluoro-4-[4-(1-hydroxyethyl)piperidin-1-yl]benzaldehyde has a molecular weight of 251.30 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-(1-hydroxyethyl)piperidin-1-yl]benzaldehyde is sourced from PubChem (CID 106836349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).