2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane

C18H16F4N2 — CID 71453402

IUPAC2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
SMILESFc1ncc(C2CC3CCC2N3)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F4N2/c19-17-15(10-1-3-12(4-2-10)18(20,21)22)7-11(9-23-17)14-8-13-5-6-16(14)24-13/h1-4,7,9,13-14,16,24H,5-6,8H2
InChIKeyVKYSIJWKGXVHKX-UHFFFAOYSA-N
MW336.33 g/mol
LogP4.51
Rot. Bonds2

About 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane

2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane (PubChem CID 71453402) has the molecular formula C18H16F4N2 and a molecular weight of 336.33 g/mol. Its IUPAC name is 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
PubChem CID71453402
Molecular FormulaC18H16F4N2
Molecular Weight336.33 g/mol
Exact Mass336.12
IUPAC Name2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
SMILESFc1ncc(C2CC3CCC2N3)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F4N2/c19-17-15(10-1-3-12(4-2-10)18(20,21)22)7-11(9-23-17)14-8-13-5-6-16(14)24-13/h1-4,7,9,13-14,16,24H,5-6,8H2
InChIKeyVKYSIJWKGXVHKX-UHFFFAOYSA-N
XLogP4.51
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 54.51
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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Related Compounds

Deschloroepibatidine
CID 10154265
2-[6-Fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
CID 11580045
2-(6-Iodo-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane
CID 15265902
2-(2-Fluoro-5-pyridyl)-7-azanorbornane
CID 22468072
2-(6-Methyl-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane
CID 44299185
(2R)-2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 44313156
2-(5-Iodo-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane
CID 44388226
2-(5-Fluoro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane
CID 44388266
Rac-2-(6-fluoro-5-(3-nitrophenyl)pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane hydrochloride
CID 44393518
2-[6-Fluoro-5-(4-nitro-phenyl)-pyridin-3-yl]-7-aza-bicyclo[2.2.1]heptane
CID 44393570
4-[5-(7-Aza-bicyclo[2.2.1]hept-2-yl)-2-fluoro-pyridin-3-yl]-benzonitrile
CID 44404226
4-[5-(7-Azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide
CID 71449748

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane (CID 71453402) is 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane is Fc1ncc(C2CC3CCC2N3)cc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane?
The InChIKey is VKYSIJWKGXVHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N2/c19-17-15(10-1-3-12(4-2-10)18(20,21)22)7-11(9-23-17)14-8-13-5-6-16(14)24-13/h1-4,7,9,13-14,16,24H,5-6,8H2.
What are the key properties of 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane?
2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane has a molecular weight of 336.33 g/mol, XLogP of 4.51, 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-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 71453402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).