(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-amine;dihydrochloride

C9H17Cl2F3N2 — CID 70194578

IUPAC(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-amine;dihydrochloride
SMILESCl.Cl.NC1C[C@H]2CC[C@@H](C1)N2CC(F)(F)F
InChIInChI=1S/C9H15F3N2.2ClH/c10-9(11,12)5-14-7-1-2-8(14)4-6(13)3-7;;/h6-8H,1-5,13H2;2*1H/t6?,7-,8+;;
InChIKeyAVTAEZGLZDVKDK-KTNFEBOISA-N
MW281.15 g/mol
LogP2.35
Rot. Bonds1

About (1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-amine;dihydrochloride

(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-amine;dihydrochloride (PubChem CID 70194578) has the molecular formula C9H17Cl2F3N2 and a molecular weight of 281.15 g/mol. Its IUPAC name is (1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-amine;dihydrochloride.

Molecular Properties

Compound Name(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-amine;dihydrochloride
PubChem CID70194578
Molecular FormulaC9H17Cl2F3N2
Molecular Weight281.15 g/mol
Exact Mass280.07
IUPAC Name(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-amine;dihydrochloride
SMILESCl.Cl.NC1C[C@H]2CC[C@@H](C1)N2CC(F)(F)F
InChIInChI=1S/C9H15F3N2.2ClH/c10-9(11,12)5-14-7-1-2-8(14)4-6(13)3-7;;/h6-8H,1-5,13H2;2*1H/t6?,7-,8+;;
InChIKeyAVTAEZGLZDVKDK-KTNFEBOISA-N
XLogP2.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-amine;dihydrochloride?
The IUPAC name of (1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-amine;dihydrochloride (CID 70194578) is (1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-amine;dihydrochloride.
What is the SMILES notation for (1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-amine;dihydrochloride?
The canonical SMILES for (1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-amine;dihydrochloride is Cl.Cl.NC1C[C@H]2CC[C@@H](C1)N2CC(F)(F)F.
What is the InChIKey of (1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-amine;dihydrochloride?
The InChIKey is AVTAEZGLZDVKDK-KTNFEBOISA-N. The full InChI is InChI=1S/C9H15F3N2.2ClH/c10-9(11,12)5-14-7-1-2-8(14)4-6(13)3-7;;/h6-8H,1-5,13H2;2*1H/t6?,7-,8+;;.
What are the key properties of (1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-amine;dihydrochloride?
(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-amine;dihydrochloride has a molecular weight of 281.15 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-amine;dihydrochloride is sourced from PubChem (CID 70194578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).