2,2,2-trifluoroacetic acid;6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane

C11H12F6N4O2 — CID 174242556

IUPAC2,2,2-trifluoroacetic acid;6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane
SMILESFC(F)(F)c1ncn(C2CC3(CNC3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H11F3N4.C2HF3O2/c10-9(11,12)7-14-5-16(15-7)6-1-8(2-6)3-13-4-8;3-2(4,5)1(6)7/h5-6,13H,1-4H2;(H,6,7)
InChIKeyKXYOCPYSOXTRBV-UHFFFAOYSA-N
MW346.23 g/mol
LogP1.85
Rot. Bonds1

About 2,2,2-trifluoroacetic acid;6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane

2,2,2-trifluoroacetic acid;6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane (PubChem CID 174242556) has the molecular formula C11H12F6N4O2 and a molecular weight of 346.23 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane
PubChem CID174242556
Molecular FormulaC11H12F6N4O2
Molecular Weight346.23 g/mol
Exact Mass346.09
IUPAC Name2,2,2-trifluoroacetic acid;6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane
SMILESFC(F)(F)c1ncn(C2CC3(CNC3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H11F3N4.C2HF3O2/c10-9(11,12)7-14-5-16(15-7)6-1-8(2-6)3-13-4-8;3-2(4,5)1(6)7/h5-6,13H,1-4H2;(H,6,7)
InChIKeyKXYOCPYSOXTRBV-UHFFFAOYSA-N
XLogP1.85
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane
CID 166084407
6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid
CID 169751893
6-[3-(Difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane
CID 171533053
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 174211889
1-[1-(2-Azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropan-1-ol;2,2,2-trifluoroacetic acid
CID 174212260
6-(4H-1,2,4-Triazol-3-YL)-2-azaspiro[3.3]heptane trifluoroacetic acid
CID 170907270
2-Deuterio-6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane
CID 176045309

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane?
The IUPAC name of 2,2,2-trifluoroacetic acid;6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane (CID 174242556) is 2,2,2-trifluoroacetic acid;6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane?
The canonical SMILES for 2,2,2-trifluoroacetic acid;6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane is FC(F)(F)c1ncn(C2CC3(CNC3)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane?
The InChIKey is KXYOCPYSOXTRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4.C2HF3O2/c10-9(11,12)7-14-5-16(15-7)6-1-8(2-6)3-13-4-8;3-2(4,5)1(6)7/h5-6,13H,1-4H2;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane?
2,2,2-trifluoroacetic acid;6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane has a molecular weight of 346.23 g/mol, XLogP of 1.85, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane is sourced from PubChem (CID 174242556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).