2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(2,2,2-trifluoroethyl)propanamide

C12H20F3N3O — CID 115570046

IUPAC2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(NC1CN2CCC1CC2)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-8(11(19)16-7-12(13,14)15)17-10-6-18-4-2-9(10)3-5-18/h8-10,17H,2-7H2,1H3,(H,16,19)
InChIKeyLNWLTONUHFQISC-UHFFFAOYSA-N
MW279.31 g/mol
LogP0.74
Rot. Bonds4

About 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(2,2,2-trifluoroethyl)propanamide

2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 115570046) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID115570046
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC Name2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(NC1CN2CCC1CC2)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-8(11(19)16-7-12(13,14)15)17-10-6-18-4-2-9(10)3-5-18/h8-10,17H,2-7H2,1H3,(H,16,19)
InChIKeyLNWLTONUHFQISC-UHFFFAOYSA-N
XLogP0.74
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(2,2,2-trifluoroethyl)propanamide (CID 115570046) is 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(2,2,2-trifluoroethyl)propanamide is CC(NC1CN2CCC1CC2)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is LNWLTONUHFQISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-8(11(19)16-7-12(13,14)15)17-10-6-18-4-2-9(10)3-5-18/h8-10,17H,2-7H2,1H3,(H,16,19).
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(2,2,2-trifluoroethyl)propanamide?
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 279.31 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 115570046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).