N-[2-(2-fluorophenoxy)ethyl]-5-nitropyridin-2-amine

C13H12FN3O3 — CID 16560906

IUPACN-[2-(2-fluorophenoxy)ethyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCCOc2ccccc2F)nc1
InChIInChI=1S/C13H12FN3O3/c14-11-3-1-2-4-12(11)20-8-7-15-13-6-5-10(9-16-13)17(18)19/h1-6,9H,7-8H2,(H,15,16)
InChIKeyBVIHCQUZTSFUSU-UHFFFAOYSA-N
MW277.25 g/mol
LogP2.62
Rot. Bonds6

About N-[2-(2-fluorophenoxy)ethyl]-5-nitropyridin-2-amine

N-[2-(2-fluorophenoxy)ethyl]-5-nitropyridin-2-amine (PubChem CID 16560906) has the molecular formula C13H12FN3O3 and a molecular weight of 277.25 g/mol. Its IUPAC name is N-[2-(2-fluorophenoxy)ethyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[2-(2-fluorophenoxy)ethyl]-5-nitropyridin-2-amine
PubChem CID16560906
Molecular FormulaC13H12FN3O3
Molecular Weight277.25 g/mol
Exact Mass277.09
IUPAC NameN-[2-(2-fluorophenoxy)ethyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCCOc2ccccc2F)nc1
InChIInChI=1S/C13H12FN3O3/c14-11-3-1-2-4-12(11)20-8-7-15-13-6-5-10(9-16-13)17(18)19/h1-6,9H,7-8H2,(H,15,16)
InChIKeyBVIHCQUZTSFUSU-UHFFFAOYSA-N
XLogP2.62
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenoxy)ethyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[2-(2-fluorophenoxy)ethyl]-5-nitropyridin-2-amine (CID 16560906) is N-[2-(2-fluorophenoxy)ethyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[2-(2-fluorophenoxy)ethyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[2-(2-fluorophenoxy)ethyl]-5-nitropyridin-2-amine is O=[N+]([O-])c1ccc(NCCOc2ccccc2F)nc1.
What is the InChIKey of N-[2-(2-fluorophenoxy)ethyl]-5-nitropyridin-2-amine?
The InChIKey is BVIHCQUZTSFUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3/c14-11-3-1-2-4-12(11)20-8-7-15-13-6-5-10(9-16-13)17(18)19/h1-6,9H,7-8H2,(H,15,16).
What are the key properties of N-[2-(2-fluorophenoxy)ethyl]-5-nitropyridin-2-amine?
N-[2-(2-fluorophenoxy)ethyl]-5-nitropyridin-2-amine has a molecular weight of 277.25 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenoxy)ethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 16560906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).