3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptan-6-amine

C8H13F3N2 — CID 131223640

IUPAC3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptan-6-amine
SMILESNC1C2CC1CN(CC(F)(F)F)C2
InChIInChI=1S/C8H13F3N2/c9-8(10,11)4-13-2-5-1-6(3-13)7(5)12/h5-7H,1-4,12H2
InChIKeyJOMYOIABVIEMSB-UHFFFAOYSA-N
MW194.20 g/mol
LogP0.83
Rot. Bonds1

About 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptan-6-amine

3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptan-6-amine (PubChem CID 131223640) has the molecular formula C8H13F3N2 and a molecular weight of 194.20 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptan-6-amine.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptan-6-amine
PubChem CID131223640
Molecular FormulaC8H13F3N2
Molecular Weight194.20 g/mol
Exact Mass194.10
IUPAC Name3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptan-6-amine
SMILESNC1C2CC1CN(CC(F)(F)F)C2
InChIInChI=1S/C8H13F3N2/c9-8(10,11)4-13-2-5-1-6(3-13)7(5)12/h5-7H,1-4,12H2
InChIKeyJOMYOIABVIEMSB-UHFFFAOYSA-N
XLogP0.83
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptan-6-amine?
The IUPAC name of 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptan-6-amine (CID 131223640) is 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptan-6-amine.
What is the SMILES notation for 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptan-6-amine?
The canonical SMILES for 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptan-6-amine is NC1C2CC1CN(CC(F)(F)F)C2.
What is the InChIKey of 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptan-6-amine?
The InChIKey is JOMYOIABVIEMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2/c9-8(10,11)4-13-2-5-1-6(3-13)7(5)12/h5-7H,1-4,12H2.
What are the key properties of 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptan-6-amine?
3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptan-6-amine has a molecular weight of 194.20 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptan-6-amine is sourced from PubChem (CID 131223640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).