3-amino-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

C9H15F3N4O — CID 154662980

IUPAC3-amino-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESNN1CC2CCC(C1)N2C(=O)NCC(F)(F)F
InChIInChI=1S/C9H15F3N4O/c10-9(11,12)5-14-8(17)16-6-1-2-7(16)4-15(13)3-6/h6-7H,1-5,13H2,(H,14,17)
InChIKeyCRHORULHILLKIY-UHFFFAOYSA-N
MW252.24 g/mol
LogP0.28
Rot. Bonds1

About 3-amino-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

3-amino-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 154662980) has the molecular formula C9H15F3N4O and a molecular weight of 252.24 g/mol. Its IUPAC name is 3-amino-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name3-amino-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
PubChem CID154662980
Molecular FormulaC9H15F3N4O
Molecular Weight252.24 g/mol
Exact Mass252.12
IUPAC Name3-amino-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESNN1CC2CCC(C1)N2C(=O)NCC(F)(F)F
InChIInChI=1S/C9H15F3N4O/c10-9(11,12)5-14-8(17)16-6-1-2-7(16)4-15(13)3-6/h6-7H,1-5,13H2,(H,14,17)
InChIKeyCRHORULHILLKIY-UHFFFAOYSA-N
XLogP0.28
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 129269391
[3-(Methylamino)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 129269839
3-propan-2-yl-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 137444381
(2S)-2-(fluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146362136
2-(1,1-Difluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146362146
3-nitroso-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 154662972
N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide;hydrochloride
CID 154662981
N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 154662982
1-[6-(Trifluoromethyl)piperidin-3-yl]imidazolidin-2-one
CID 82816848
(3,3-Difluoroazetidin-1-yl)-[3-(methylamino)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 162614635
(3-Amino-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 162614658

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of 3-amino-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (CID 154662980) is 3-amino-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for 3-amino-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for 3-amino-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is NN1CC2CCC(C1)N2C(=O)NCC(F)(F)F.
What is the InChIKey of 3-amino-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is CRHORULHILLKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O/c10-9(11,12)5-14-8(17)16-6-1-2-7(16)4-15(13)3-6/h6-7H,1-5,13H2,(H,14,17).
What are the key properties of 3-amino-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
3-amino-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 252.24 g/mol, XLogP of 0.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 154662980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).