2-[4-(bromomethyl)-2,6-difluorophenyl]-2-azabicyclo[2.2.1]heptane

C13H14BrF2N — CID 107081637

IUPAC2-[4-(bromomethyl)-2,6-difluorophenyl]-2-azabicyclo[2.2.1]heptane
SMILESFc1cc(CBr)cc(F)c1N1CC2CCC1C2
InChIInChI=1S/C13H14BrF2N/c14-6-9-4-11(15)13(12(16)5-9)17-7-8-1-2-10(17)3-8/h4-5,8,10H,1-3,6-7H2
InChIKeyZUUDONUAQWISJS-UHFFFAOYSA-N
MW302.16 g/mol
LogP3.85
Rot. Bonds2

About 2-[4-(bromomethyl)-2,6-difluorophenyl]-2-azabicyclo[2.2.1]heptane

2-[4-(bromomethyl)-2,6-difluorophenyl]-2-azabicyclo[2.2.1]heptane (PubChem CID 107081637) has the molecular formula C13H14BrF2N and a molecular weight of 302.16 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-2,6-difluorophenyl]-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[4-(bromomethyl)-2,6-difluorophenyl]-2-azabicyclo[2.2.1]heptane
PubChem CID107081637
Molecular FormulaC13H14BrF2N
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Name2-[4-(bromomethyl)-2,6-difluorophenyl]-2-azabicyclo[2.2.1]heptane
SMILESFc1cc(CBr)cc(F)c1N1CC2CCC1C2
InChIInChI=1S/C13H14BrF2N/c14-6-9-4-11(15)13(12(16)5-9)17-7-8-1-2-10(17)3-8/h4-5,8,10H,1-3,6-7H2
InChIKeyZUUDONUAQWISJS-UHFFFAOYSA-N
XLogP3.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-2,6-difluorophenyl]-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-[4-(bromomethyl)-2,6-difluorophenyl]-2-azabicyclo[2.2.1]heptane (CID 107081637) is 2-[4-(bromomethyl)-2,6-difluorophenyl]-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[4-(bromomethyl)-2,6-difluorophenyl]-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[4-(bromomethyl)-2,6-difluorophenyl]-2-azabicyclo[2.2.1]heptane is Fc1cc(CBr)cc(F)c1N1CC2CCC1C2.
What is the InChIKey of 2-[4-(bromomethyl)-2,6-difluorophenyl]-2-azabicyclo[2.2.1]heptane?
The InChIKey is ZUUDONUAQWISJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2N/c14-6-9-4-11(15)13(12(16)5-9)17-7-8-1-2-10(17)3-8/h4-5,8,10H,1-3,6-7H2.
What are the key properties of 2-[4-(bromomethyl)-2,6-difluorophenyl]-2-azabicyclo[2.2.1]heptane?
2-[4-(bromomethyl)-2,6-difluorophenyl]-2-azabicyclo[2.2.1]heptane has a molecular weight of 302.16 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-2,6-difluorophenyl]-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 107081637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).