1-[2-(4-fluoro-2-isocyanophenoxy)ethyl]piperazine

C13H16FN3O — CID 20800703

IUPAC1-[2-(4-fluoro-2-isocyanophenoxy)ethyl]piperazine
SMILES[C-]#[N+]c1cc(F)ccc1OCCN1CCNCC1
InChIInChI=1S/C13H16FN3O/c1-15-12-10-11(14)2-3-13(12)18-9-8-17-6-4-16-5-7-17/h2-3,10,16H,4-9H2
InChIKeyWUJCGGOTZQNCMR-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.66
Rot. Bonds4

About 1-[2-(4-fluoro-2-isocyanophenoxy)ethyl]piperazine

1-[2-(4-fluoro-2-isocyanophenoxy)ethyl]piperazine (PubChem CID 20800703) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 1-[2-(4-fluoro-2-isocyanophenoxy)ethyl]piperazine.

Molecular Properties

Compound Name1-[2-(4-fluoro-2-isocyanophenoxy)ethyl]piperazine
PubChem CID20800703
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name1-[2-(4-fluoro-2-isocyanophenoxy)ethyl]piperazine
SMILES[C-]#[N+]c1cc(F)ccc1OCCN1CCNCC1
InChIInChI=1S/C13H16FN3O/c1-15-12-10-11(14)2-3-13(12)18-9-8-17-6-4-16-5-7-17/h2-3,10,16H,4-9H2
InChIKeyWUJCGGOTZQNCMR-UHFFFAOYSA-N
XLogP1.66
TPSA28.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluoro-2-isocyanophenoxy)ethyl]piperazine?
The IUPAC name of 1-[2-(4-fluoro-2-isocyanophenoxy)ethyl]piperazine (CID 20800703) is 1-[2-(4-fluoro-2-isocyanophenoxy)ethyl]piperazine.
What is the SMILES notation for 1-[2-(4-fluoro-2-isocyanophenoxy)ethyl]piperazine?
The canonical SMILES for 1-[2-(4-fluoro-2-isocyanophenoxy)ethyl]piperazine is [C-]#[N+]c1cc(F)ccc1OCCN1CCNCC1.
What is the InChIKey of 1-[2-(4-fluoro-2-isocyanophenoxy)ethyl]piperazine?
The InChIKey is WUJCGGOTZQNCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-15-12-10-11(14)2-3-13(12)18-9-8-17-6-4-16-5-7-17/h2-3,10,16H,4-9H2.
What are the key properties of 1-[2-(4-fluoro-2-isocyanophenoxy)ethyl]piperazine?
1-[2-(4-fluoro-2-isocyanophenoxy)ethyl]piperazine has a molecular weight of 249.29 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluoro-2-isocyanophenoxy)ethyl]piperazine is sourced from PubChem (CID 20800703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).