2-[6-fluoro-5-(3-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride

C17H17ClF2N2 — CID 45263772

IUPAC2-[6-fluoro-5-(3-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
SMILESCl.Fc1cccc(-c2cc(C3CC4CCC3N4)cnc2F)c1
InChIInChI=1S/C17H16F2N2.ClH/c18-12-3-1-2-10(6-12)15-7-11(9-20-17(15)19)14-8-13-4-5-16(14)21-13;/h1-3,6-7,9,13-14,16,21H,4-5,8H2;1H
InChIKeyRKMNKDJLTNMMSF-UHFFFAOYSA-N
MW322.79 g/mol
LogP4.06
Rot. Bonds2

About 2-[6-fluoro-5-(3-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride

2-[6-fluoro-5-(3-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride (PubChem CID 45263772) has the molecular formula C17H17ClF2N2 and a molecular weight of 322.79 g/mol. Its IUPAC name is 2-[6-fluoro-5-(3-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride.

Molecular Properties

Compound Name2-[6-fluoro-5-(3-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
PubChem CID45263772
Molecular FormulaC17H17ClF2N2
Molecular Weight322.79 g/mol
Exact Mass322.10
IUPAC Name2-[6-fluoro-5-(3-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
SMILESCl.Fc1cccc(-c2cc(C3CC4CCC3N4)cnc2F)c1
InChIInChI=1S/C17H16F2N2.ClH/c18-12-3-1-2-10(6-12)15-7-11(9-20-17(15)19)14-8-13-4-5-16(14)21-13;/h1-3,6-7,9,13-14,16,21H,4-5,8H2;1H
InChIKeyRKMNKDJLTNMMSF-UHFFFAOYSA-N
XLogP4.06
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-5-(3-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride?
The IUPAC name of 2-[6-fluoro-5-(3-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride (CID 45263772) is 2-[6-fluoro-5-(3-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride.
What is the SMILES notation for 2-[6-fluoro-5-(3-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride?
The canonical SMILES for 2-[6-fluoro-5-(3-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride is Cl.Fc1cccc(-c2cc(C3CC4CCC3N4)cnc2F)c1.
What is the InChIKey of 2-[6-fluoro-5-(3-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride?
The InChIKey is RKMNKDJLTNMMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2.ClH/c18-12-3-1-2-10(6-12)15-7-11(9-20-17(15)19)14-8-13-4-5-16(14)21-13;/h1-3,6-7,9,13-14,16,21H,4-5,8H2;1H.
What are the key properties of 2-[6-fluoro-5-(3-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride?
2-[6-fluoro-5-(3-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride has a molecular weight of 322.79 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-5-(3-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride is sourced from PubChem (CID 45263772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).