3-methyl-6-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]-3-azabicyclo[3.1.0]hexane

C9H12F3N5 — CID 126708097

IUPAC3-methyl-6-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]-3-azabicyclo[3.1.0]hexane
SMILESCN1CC2C(C1)C2c1nnnn1CC(F)(F)F
InChIInChI=1S/C9H12F3N5/c1-16-2-5-6(3-16)7(5)8-13-14-15-17(8)4-9(10,11)12/h5-7H,2-4H2,1H3
InChIKeyMPOQKQSSFJCFDD-UHFFFAOYSA-N
MW247.22 g/mol
LogP0.51
Rot. Bonds2

About 3-methyl-6-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]-3-azabicyclo[3.1.0]hexane

3-methyl-6-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]-3-azabicyclo[3.1.0]hexane (PubChem CID 126708097) has the molecular formula C9H12F3N5 and a molecular weight of 247.22 g/mol. Its IUPAC name is 3-methyl-6-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-methyl-6-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]-3-azabicyclo[3.1.0]hexane
PubChem CID126708097
Molecular FormulaC9H12F3N5
Molecular Weight247.22 g/mol
Exact Mass247.10
IUPAC Name3-methyl-6-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]-3-azabicyclo[3.1.0]hexane
SMILESCN1CC2C(C1)C2c1nnnn1CC(F)(F)F
InChIInChI=1S/C9H12F3N5/c1-16-2-5-6(3-16)7(5)8-13-14-15-17(8)4-9(10,11)12/h5-7H,2-4H2,1H3
InChIKeyMPOQKQSSFJCFDD-UHFFFAOYSA-N
XLogP0.51
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-methyl-6-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]-3-azabicyclo[3.1.0]hexane (CID 126708097) is 3-methyl-6-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-methyl-6-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-methyl-6-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]-3-azabicyclo[3.1.0]hexane is CN1CC2C(C1)C2c1nnnn1CC(F)(F)F.
What is the InChIKey of 3-methyl-6-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is MPOQKQSSFJCFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5/c1-16-2-5-6(3-16)7(5)8-13-14-15-17(8)4-9(10,11)12/h5-7H,2-4H2,1H3.
What are the key properties of 3-methyl-6-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]-3-azabicyclo[3.1.0]hexane?
3-methyl-6-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 247.22 g/mol, XLogP of 0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 126708097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).