N-[2-(4-fluorophenyl)ethyl]-3-nitropyridin-4-amine

C13H12FN3O2 — CID 28889739

IUPACN-[2-(4-fluorophenyl)ethyl]-3-nitropyridin-4-amine
SMILESO=[N+]([O-])c1cnccc1NCCc1ccc(F)cc1
InChIInChI=1S/C13H12FN3O2/c14-11-3-1-10(2-4-11)5-8-16-12-6-7-15-9-13(12)17(18)19/h1-4,6-7,9H,5,8H2,(H,15,16)
InChIKeyFQNMMKTZHYABKH-UHFFFAOYSA-N
MW261.26 g/mol
LogP2.78
Rot. Bonds5

About N-[2-(4-fluorophenyl)ethyl]-3-nitropyridin-4-amine

N-[2-(4-fluorophenyl)ethyl]-3-nitropyridin-4-amine (PubChem CID 28889739) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-3-nitropyridin-4-amine.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-3-nitropyridin-4-amine
PubChem CID28889739
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-3-nitropyridin-4-amine
SMILESO=[N+]([O-])c1cnccc1NCCc1ccc(F)cc1
InChIInChI=1S/C13H12FN3O2/c14-11-3-1-10(2-4-11)5-8-16-12-6-7-15-9-13(12)17(18)19/h1-4,6-7,9H,5,8H2,(H,15,16)
InChIKeyFQNMMKTZHYABKH-UHFFFAOYSA-N
XLogP2.78
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(4-fluorophenyl)ethyl]-3-nitropyridin-4-amine?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-3-nitropyridin-4-amine (CID 28889739) is N-[2-(4-fluorophenyl)ethyl]-3-nitropyridin-4-amine.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-3-nitropyridin-4-amine?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-3-nitropyridin-4-amine is O=[N+]([O-])c1cnccc1NCCc1ccc(F)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-3-nitropyridin-4-amine?
The InChIKey is FQNMMKTZHYABKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c14-11-3-1-10(2-4-11)5-8-16-12-6-7-15-9-13(12)17(18)19/h1-4,6-7,9H,5,8H2,(H,15,16).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-3-nitropyridin-4-amine?
N-[2-(4-fluorophenyl)ethyl]-3-nitropyridin-4-amine has a molecular weight of 261.26 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-3-nitropyridin-4-amine is sourced from PubChem (CID 28889739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).