6-(2,2-difluoroethyl)-3-pentan-2-yl-3,6-diazabicyclo[3.1.1]heptane

C12H22F2N2 — CID 134516694

IUPAC6-(2,2-difluoroethyl)-3-pentan-2-yl-3,6-diazabicyclo[3.1.1]heptane
SMILESCCCC(C)N1CC2CC(C1)N2CC(F)F
InChIInChI=1S/C12H22F2N2/c1-3-4-9(2)15-6-10-5-11(7-15)16(10)8-12(13)14/h9-12H,3-8H2,1-2H3
InChIKeyGONXQQPADPUZPZ-UHFFFAOYSA-N
MW232.32 g/mol
LogP2.20
Rot. Bonds5

About 6-(2,2-difluoroethyl)-3-pentan-2-yl-3,6-diazabicyclo[3.1.1]heptane

6-(2,2-difluoroethyl)-3-pentan-2-yl-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 134516694) has the molecular formula C12H22F2N2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 6-(2,2-difluoroethyl)-3-pentan-2-yl-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-(2,2-difluoroethyl)-3-pentan-2-yl-3,6-diazabicyclo[3.1.1]heptane
PubChem CID134516694
Molecular FormulaC12H22F2N2
Molecular Weight232.32 g/mol
Exact Mass232.18
IUPAC Name6-(2,2-difluoroethyl)-3-pentan-2-yl-3,6-diazabicyclo[3.1.1]heptane
SMILESCCCC(C)N1CC2CC(C1)N2CC(F)F
InChIInChI=1S/C12H22F2N2/c1-3-4-9(2)15-6-10-5-11(7-15)16(10)8-12(13)14/h9-12H,3-8H2,1-2H3
InChIKeyGONXQQPADPUZPZ-UHFFFAOYSA-N
XLogP2.20
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2-difluoroethyl)-3-pentan-2-yl-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 6-(2,2-difluoroethyl)-3-pentan-2-yl-3,6-diazabicyclo[3.1.1]heptane (CID 134516694) is 6-(2,2-difluoroethyl)-3-pentan-2-yl-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-(2,2-difluoroethyl)-3-pentan-2-yl-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 6-(2,2-difluoroethyl)-3-pentan-2-yl-3,6-diazabicyclo[3.1.1]heptane is CCCC(C)N1CC2CC(C1)N2CC(F)F.
What is the InChIKey of 6-(2,2-difluoroethyl)-3-pentan-2-yl-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is GONXQQPADPUZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2N2/c1-3-4-9(2)15-6-10-5-11(7-15)16(10)8-12(13)14/h9-12H,3-8H2,1-2H3.
What are the key properties of 6-(2,2-difluoroethyl)-3-pentan-2-yl-3,6-diazabicyclo[3.1.1]heptane?
6-(2,2-difluoroethyl)-3-pentan-2-yl-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 232.32 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-difluoroethyl)-3-pentan-2-yl-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 134516694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).