tert-butyl formate;3-fluoro-5-piperidin-4-yloxybenzaldehyde

C17H24FNO4 — CID 174751525

IUPACtert-butyl formate;3-fluoro-5-piperidin-4-yloxybenzaldehyde
SMILESCC(C)(C)OC=O.O=Cc1cc(F)cc(OC2CCNCC2)c1
InChIInChI=1S/C12H14FNO2.C5H10O2/c13-10-5-9(8-15)6-12(7-10)16-11-1-3-14-4-2-11;1-5(2,3)7-4-6/h5-8,11,14H,1-4H2;4H,1-3H3
InChIKeyYTHJKJVQGHLTEY-UHFFFAOYSA-N
MW325.38 g/mol
LogP2.73
Rot. Bonds4

About tert-butyl formate;3-fluoro-5-piperidin-4-yloxybenzaldehyde

tert-butyl formate;3-fluoro-5-piperidin-4-yloxybenzaldehyde (PubChem CID 174751525) has the molecular formula C17H24FNO4 and a molecular weight of 325.38 g/mol. Its IUPAC name is tert-butyl formate;3-fluoro-5-piperidin-4-yloxybenzaldehyde.

Molecular Properties

Compound Nametert-butyl formate;3-fluoro-5-piperidin-4-yloxybenzaldehyde
PubChem CID174751525
Molecular FormulaC17H24FNO4
Molecular Weight325.38 g/mol
Exact Mass325.17
IUPAC Nametert-butyl formate;3-fluoro-5-piperidin-4-yloxybenzaldehyde
SMILESCC(C)(C)OC=O.O=Cc1cc(F)cc(OC2CCNCC2)c1
InChIInChI=1S/C12H14FNO2.C5H10O2/c13-10-5-9(8-15)6-12(7-10)16-11-1-3-14-4-2-11;1-5(2,3)7-4-6/h5-8,11,14H,1-4H2;4H,1-3H3
InChIKeyYTHJKJVQGHLTEY-UHFFFAOYSA-N
XLogP2.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl formate;3-fluoro-5-piperidin-4-yloxybenzaldehyde 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 tert-butyl formate;3-fluoro-5-piperidin-4-yloxybenzaldehyde?
The IUPAC name of tert-butyl formate;3-fluoro-5-piperidin-4-yloxybenzaldehyde (CID 174751525) is tert-butyl formate;3-fluoro-5-piperidin-4-yloxybenzaldehyde.
What is the SMILES notation for tert-butyl formate;3-fluoro-5-piperidin-4-yloxybenzaldehyde?
The canonical SMILES for tert-butyl formate;3-fluoro-5-piperidin-4-yloxybenzaldehyde is CC(C)(C)OC=O.O=Cc1cc(F)cc(OC2CCNCC2)c1.
What is the InChIKey of tert-butyl formate;3-fluoro-5-piperidin-4-yloxybenzaldehyde?
The InChIKey is YTHJKJVQGHLTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2.C5H10O2/c13-10-5-9(8-15)6-12(7-10)16-11-1-3-14-4-2-11;1-5(2,3)7-4-6/h5-8,11,14H,1-4H2;4H,1-3H3.
What are the key properties of tert-butyl formate;3-fluoro-5-piperidin-4-yloxybenzaldehyde?
tert-butyl formate;3-fluoro-5-piperidin-4-yloxybenzaldehyde has a molecular weight of 325.38 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;3-fluoro-5-piperidin-4-yloxybenzaldehyde is sourced from PubChem (CID 174751525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).