4-[2-(2-aminoethyl)-4-fluorophenyl]piperazine-1-carbaldehyde

C13H18FN3O — CID 82297807

IUPAC4-[2-(2-aminoethyl)-4-fluorophenyl]piperazine-1-carbaldehyde
SMILESNCCc1cc(F)ccc1N1CCN(C=O)CC1
InChIInChI=1S/C13H18FN3O/c14-12-1-2-13(11(9-12)3-4-15)17-7-5-16(10-18)6-8-17/h1-2,9-10H,3-8,15H2
InChIKeyLXGRKCNDXNRVKA-UHFFFAOYSA-N
MW251.30 g/mol
LogP0.61
Rot. Bonds4

About 4-[2-(2-aminoethyl)-4-fluorophenyl]piperazine-1-carbaldehyde

4-[2-(2-aminoethyl)-4-fluorophenyl]piperazine-1-carbaldehyde (PubChem CID 82297807) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is 4-[2-(2-aminoethyl)-4-fluorophenyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(2-aminoethyl)-4-fluorophenyl]piperazine-1-carbaldehyde
PubChem CID82297807
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name4-[2-(2-aminoethyl)-4-fluorophenyl]piperazine-1-carbaldehyde
SMILESNCCc1cc(F)ccc1N1CCN(C=O)CC1
InChIInChI=1S/C13H18FN3O/c14-12-1-2-13(11(9-12)3-4-15)17-7-5-16(10-18)6-8-17/h1-2,9-10H,3-8,15H2
InChIKeyLXGRKCNDXNRVKA-UHFFFAOYSA-N
XLogP0.61
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 50.61
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 4-[2-(2-aminoethyl)-4-fluorophenyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(2-aminoethyl)-4-fluorophenyl]piperazine-1-carbaldehyde (CID 82297807) is 4-[2-(2-aminoethyl)-4-fluorophenyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(2-aminoethyl)-4-fluorophenyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(2-aminoethyl)-4-fluorophenyl]piperazine-1-carbaldehyde is NCCc1cc(F)ccc1N1CCN(C=O)CC1.
What is the InChIKey of 4-[2-(2-aminoethyl)-4-fluorophenyl]piperazine-1-carbaldehyde?
The InChIKey is LXGRKCNDXNRVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O/c14-12-1-2-13(11(9-12)3-4-15)17-7-5-16(10-18)6-8-17/h1-2,9-10H,3-8,15H2.
What are the key properties of 4-[2-(2-aminoethyl)-4-fluorophenyl]piperazine-1-carbaldehyde?
4-[2-(2-aminoethyl)-4-fluorophenyl]piperazine-1-carbaldehyde has a molecular weight of 251.30 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminoethyl)-4-fluorophenyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 82297807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).