2-(2-bromo-3,3,3-trifluoropropyl)-2-azabicyclo[2.2.1]heptane

C9H13BrF3N — CID 64758745

IUPAC2-(2-bromo-3,3,3-trifluoropropyl)-2-azabicyclo[2.2.1]heptane
SMILESFC(F)(F)C(Br)CN1CC2CCC1C2
InChIInChI=1S/C9H13BrF3N/c10-8(9(11,12)13)5-14-4-6-1-2-7(14)3-6/h6-8H,1-5H2
InChIKeyPBZJGQXNZNLDHY-UHFFFAOYSA-N
MW272.11 g/mol
LogP2.80
Rot. Bonds2

About 2-(2-bromo-3,3,3-trifluoropropyl)-2-azabicyclo[2.2.1]heptane

2-(2-bromo-3,3,3-trifluoropropyl)-2-azabicyclo[2.2.1]heptane (PubChem CID 64758745) has the molecular formula C9H13BrF3N and a molecular weight of 272.11 g/mol. Its IUPAC name is 2-(2-bromo-3,3,3-trifluoropropyl)-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(2-bromo-3,3,3-trifluoropropyl)-2-azabicyclo[2.2.1]heptane
PubChem CID64758745
Molecular FormulaC9H13BrF3N
Molecular Weight272.11 g/mol
Exact Mass271.02
IUPAC Name2-(2-bromo-3,3,3-trifluoropropyl)-2-azabicyclo[2.2.1]heptane
SMILESFC(F)(F)C(Br)CN1CC2CCC1C2
InChIInChI=1S/C9H13BrF3N/c10-8(9(11,12)13)5-14-4-6-1-2-7(14)3-6/h6-8H,1-5H2
InChIKeyPBZJGQXNZNLDHY-UHFFFAOYSA-N
XLogP2.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.11
LogP ≤ 52.80
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-(2-bromo-3,3,3-trifluoropropyl)-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-(2-bromo-3,3,3-trifluoropropyl)-2-azabicyclo[2.2.1]heptane (CID 64758745) is 2-(2-bromo-3,3,3-trifluoropropyl)-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(2-bromo-3,3,3-trifluoropropyl)-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-(2-bromo-3,3,3-trifluoropropyl)-2-azabicyclo[2.2.1]heptane is FC(F)(F)C(Br)CN1CC2CCC1C2.
What is the InChIKey of 2-(2-bromo-3,3,3-trifluoropropyl)-2-azabicyclo[2.2.1]heptane?
The InChIKey is PBZJGQXNZNLDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrF3N/c10-8(9(11,12)13)5-14-4-6-1-2-7(14)3-6/h6-8H,1-5H2.
What are the key properties of 2-(2-bromo-3,3,3-trifluoropropyl)-2-azabicyclo[2.2.1]heptane?
2-(2-bromo-3,3,3-trifluoropropyl)-2-azabicyclo[2.2.1]heptane has a molecular weight of 272.11 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3,3,3-trifluoropropyl)-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 64758745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).