4-(4-amino-2-fluorophenoxy)-3-chloropyridin-1-ium-1-amine

C11H10ClFN3O+ — CID 151640271

IUPAC4-(4-amino-2-fluorophenoxy)-3-chloropyridin-1-ium-1-amine
SMILESNc1ccc(Oc2cc[n+](N)cc2Cl)c(F)c1
InChIInChI=1S/C11H10ClFN3O/c12-8-6-16(15)4-3-10(8)17-11-2-1-7(14)5-9(11)13/h1-6H,14-15H2/q+1
InChIKeyQSJIUJOOXVVILY-UHFFFAOYSA-N
MW254.67 g/mol
LogP1.85
Rot. Bonds2

About 4-(4-amino-2-fluorophenoxy)-3-chloropyridin-1-ium-1-amine

4-(4-amino-2-fluorophenoxy)-3-chloropyridin-1-ium-1-amine (PubChem CID 151640271) has the molecular formula C11H10ClFN3O+ and a molecular weight of 254.67 g/mol. Its IUPAC name is 4-(4-amino-2-fluorophenoxy)-3-chloropyridin-1-ium-1-amine.

Molecular Properties

Compound Name4-(4-amino-2-fluorophenoxy)-3-chloropyridin-1-ium-1-amine
PubChem CID151640271
Molecular FormulaC11H10ClFN3O+
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC Name4-(4-amino-2-fluorophenoxy)-3-chloropyridin-1-ium-1-amine
SMILESNc1ccc(Oc2cc[n+](N)cc2Cl)c(F)c1
InChIInChI=1S/C11H10ClFN3O/c12-8-6-16(15)4-3-10(8)17-11-2-1-7(14)5-9(11)13/h1-6H,14-15H2/q+1
InChIKeyQSJIUJOOXVVILY-UHFFFAOYSA-N
XLogP1.85
TPSA65.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-fluorophenoxy)-3-chloropyridin-1-ium-1-amine?
The IUPAC name of 4-(4-amino-2-fluorophenoxy)-3-chloropyridin-1-ium-1-amine (CID 151640271) is 4-(4-amino-2-fluorophenoxy)-3-chloropyridin-1-ium-1-amine.
What is the SMILES notation for 4-(4-amino-2-fluorophenoxy)-3-chloropyridin-1-ium-1-amine?
The canonical SMILES for 4-(4-amino-2-fluorophenoxy)-3-chloropyridin-1-ium-1-amine is Nc1ccc(Oc2cc[n+](N)cc2Cl)c(F)c1.
What is the InChIKey of 4-(4-amino-2-fluorophenoxy)-3-chloropyridin-1-ium-1-amine?
The InChIKey is QSJIUJOOXVVILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFN3O/c12-8-6-16(15)4-3-10(8)17-11-2-1-7(14)5-9(11)13/h1-6H,14-15H2/q+1.
What are the key properties of 4-(4-amino-2-fluorophenoxy)-3-chloropyridin-1-ium-1-amine?
4-(4-amino-2-fluorophenoxy)-3-chloropyridin-1-ium-1-amine has a molecular weight of 254.67 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-fluorophenoxy)-3-chloropyridin-1-ium-1-amine is sourced from PubChem (CID 151640271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).