2-amino-2-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]acetaldehyde

C13H16ClFN2O2 — CID 87187264

IUPAC2-amino-2-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]acetaldehyde
SMILESNC(C=O)N1CCC(Oc2cc(F)ccc2Cl)CC1
InChIInChI=1S/C13H16ClFN2O2/c14-11-2-1-9(15)7-12(11)19-10-3-5-17(6-4-10)13(16)8-18/h1-2,7-8,10,13H,3-6,16H2
InChIKeyBATCUKSWJJTMRT-UHFFFAOYSA-N
MW286.73 g/mol
LogP1.81
Rot. Bonds4

About 2-amino-2-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]acetaldehyde

2-amino-2-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]acetaldehyde (PubChem CID 87187264) has the molecular formula C13H16ClFN2O2 and a molecular weight of 286.73 g/mol. Its IUPAC name is 2-amino-2-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-amino-2-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]acetaldehyde
PubChem CID87187264
Molecular FormulaC13H16ClFN2O2
Molecular Weight286.73 g/mol
Exact Mass286.09
IUPAC Name2-amino-2-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]acetaldehyde
SMILESNC(C=O)N1CCC(Oc2cc(F)ccc2Cl)CC1
InChIInChI=1S/C13H16ClFN2O2/c14-11-2-1-9(15)7-12(11)19-10-3-5-17(6-4-10)13(16)8-18/h1-2,7-8,10,13H,3-6,16H2
InChIKeyBATCUKSWJJTMRT-UHFFFAOYSA-N
XLogP1.81
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.73
LogP ≤ 51.81
H-Bond Donors ≤ 51
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 2-amino-2-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]acetaldehyde?
The IUPAC name of 2-amino-2-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]acetaldehyde (CID 87187264) is 2-amino-2-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]acetaldehyde.
What is the SMILES notation for 2-amino-2-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]acetaldehyde?
The canonical SMILES for 2-amino-2-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]acetaldehyde is NC(C=O)N1CCC(Oc2cc(F)ccc2Cl)CC1.
What is the InChIKey of 2-amino-2-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]acetaldehyde?
The InChIKey is BATCUKSWJJTMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O2/c14-11-2-1-9(15)7-12(11)19-10-3-5-17(6-4-10)13(16)8-18/h1-2,7-8,10,13H,3-6,16H2.
What are the key properties of 2-amino-2-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]acetaldehyde?
2-amino-2-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]acetaldehyde has a molecular weight of 286.73 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]acetaldehyde is sourced from PubChem (CID 87187264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).