2,2,2-trifluoroacetic acid;(1S,4S)-2-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane

C9H12F6N2O2 — CID 129284368

IUPAC2,2,2-trifluoroacetic acid;(1S,4S)-2-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESFC(F)(F)CN1C[C@@H]2C[C@H]1CN2.O=C(O)C(F)(F)F
InChIInChI=1S/C7H11F3N2.C2HF3O2/c8-7(9,10)4-12-3-5-1-6(12)2-11-5;3-2(4,5)1(6)7/h5-6,11H,1-4H2;(H,6,7)/t5-,6-;/m0./s1
InChIKeyXCHMOWSRQXONPN-GEMLJDPKSA-N
MW294.20 g/mol
LogP1.23
Rot. Bonds1

About 2,2,2-trifluoroacetic acid;(1S,4S)-2-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane

2,2,2-trifluoroacetic acid;(1S,4S)-2-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 129284368) has the molecular formula C9H12F6N2O2 and a molecular weight of 294.20 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;(1S,4S)-2-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;(1S,4S)-2-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID129284368
Molecular FormulaC9H12F6N2O2
Molecular Weight294.20 g/mol
Exact Mass294.08
IUPAC Name2,2,2-trifluoroacetic acid;(1S,4S)-2-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESFC(F)(F)CN1C[C@@H]2C[C@H]1CN2.O=C(O)C(F)(F)F
InChIInChI=1S/C7H11F3N2.C2HF3O2/c8-7(9,10)4-12-3-5-1-6(12)2-11-5;3-2(4,5)1(6)7/h5-6,11H,1-4H2;(H,6,7)/t5-,6-;/m0./s1
InChIKeyXCHMOWSRQXONPN-GEMLJDPKSA-N
XLogP1.23
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;(1S,4S)-2-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 2,2,2-trifluoroacetic acid;(1S,4S)-2-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane (CID 129284368) is 2,2,2-trifluoroacetic acid;(1S,4S)-2-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;(1S,4S)-2-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 2,2,2-trifluoroacetic acid;(1S,4S)-2-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane is FC(F)(F)CN1C[C@@H]2C[C@H]1CN2.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;(1S,4S)-2-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is XCHMOWSRQXONPN-GEMLJDPKSA-N. The full InChI is InChI=1S/C7H11F3N2.C2HF3O2/c8-7(9,10)4-12-3-5-1-6(12)2-11-5;3-2(4,5)1(6)7/h5-6,11H,1-4H2;(H,6,7)/t5-,6-;/m0./s1.
What are the key properties of 2,2,2-trifluoroacetic acid;(1S,4S)-2-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane?
2,2,2-trifluoroacetic acid;(1S,4S)-2-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 294.20 g/mol, XLogP of 1.23, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;(1S,4S)-2-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 129284368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).