2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)

C13H20F6N2O4 — CID 44630775

IUPAC2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)CN1CC2CC1CN2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C9H18N2.2C2HF3O2/c1-7(2)5-11-6-8-3-9(11)4-10-8;2*3-2(4,5)1(6)7/h7-10H,3-6H2,1-2H3;2*(H,6,7)
InChIKeyBDNRNCWCIWNXIQ-UHFFFAOYSA-N
MW382.30 g/mol
LogP1.96
Rot. Bonds2

About 2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)

2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 44630775) has the molecular formula C13H20F6N2O4 and a molecular weight of 382.30 g/mol. Its IUPAC name is 2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)
PubChem CID44630775
Molecular FormulaC13H20F6N2O4
Molecular Weight382.30 g/mol
Exact Mass382.13
IUPAC Name2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)CN1CC2CC1CN2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C9H18N2.2C2HF3O2/c1-7(2)5-11-6-8-3-9(11)4-10-8;2*3-2(4,5)1(6)7/h7-10H,3-6H2,1-2H3;2*(H,6,7)
InChIKeyBDNRNCWCIWNXIQ-UHFFFAOYSA-N
XLogP1.96
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid) (CID 44630775) is 2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid) is CC(C)CN1CC2CC1CN2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BDNRNCWCIWNXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2.2C2HF3O2/c1-7(2)5-11-6-8-3-9(11)4-10-8;2*3-2(4,5)1(6)7/h7-10H,3-6H2,1-2H3;2*(H,6,7).
What are the key properties of 2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)?
2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 382.30 g/mol, XLogP of 1.96, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 44630775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).