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

C9H11F3N4 — CID 166084407

IUPAC6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane
SMILESFC(F)(F)c1ncn(C2CC3(CNC3)C2)n1
InChIInChI=1S/C9H11F3N4/c10-9(11,12)7-14-5-16(15-7)6-1-8(2-6)3-13-4-8/h5-6,13H,1-4H2
InChIKeyJVFXWBOMZWPAEB-UHFFFAOYSA-N
MW232.21 g/mol
LogP1.22
Rot. Bonds1

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

6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane (PubChem CID 166084407) has the molecular formula C9H11F3N4 and a molecular weight of 232.21 g/mol. Its IUPAC name is 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane
PubChem CID166084407
Molecular FormulaC9H11F3N4
Molecular Weight232.21 g/mol
Exact Mass232.09
IUPAC Name6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane
SMILESFC(F)(F)c1ncn(C2CC3(CNC3)C2)n1
InChIInChI=1S/C9H11F3N4/c10-9(11,12)7-14-5-16(15-7)6-1-8(2-6)3-13-4-8/h5-6,13H,1-4H2
InChIKeyJVFXWBOMZWPAEB-UHFFFAOYSA-N
XLogP1.22
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethane;6-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane
CID 168205186
6-[[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane
CID 168205187
6-[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde
CID 170774045
6-[[1-(2,2,2-Trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane
CID 170784706
6-[[3-[1-(Trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane
CID 170784987
6-[3-(Difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane
CID 171533053
2,2,2-Trifluoroacetic acid;6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane
CID 174242556
6-[[5-(Trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane
CID 175996733
1-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)-3,3-difluorocyclobutyl]methanamine
CID 165740844
1-[(3,3-Dimethylcyclobutyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 167921282
4-(azetidin-3-yl)-3-(3,3-difluorocyclobutyl)-4H-1,2,4-triazole
CID 168026480
6-(3-Cyclopropyl-1H-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane
CID 162745822

Frequently Asked Questions

What is the IUPAC name of 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane?
The IUPAC name of 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane (CID 166084407) is 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane?
The canonical SMILES for 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane is FC(F)(F)c1ncn(C2CC3(CNC3)C2)n1.
What is the InChIKey of 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane?
The InChIKey is JVFXWBOMZWPAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4/c10-9(11,12)7-14-5-16(15-7)6-1-8(2-6)3-13-4-8/h5-6,13H,1-4H2.
What are the key properties of 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane?
6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane has a molecular weight of 232.21 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane is sourced from PubChem (CID 166084407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).