(2R)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)propanamide

C11H19F3N3O+ — CID 8717406

IUPAC(2R)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](C(=O)NCC(F)(F)F)[N+]12CCN(CC1)CC2
InChIInChI=1S/C11H18F3N3O/c1-9(10(18)15-8-11(12,13)14)17-5-2-16(3-6-17)4-7-17/h9H,2-8H2,1H3/p+1/t9-/m1/s1
InChIKeyNGABCMGKVLEYRS-SECBINFHSA-O
MW266.29 g/mol
LogP0.20
Rot. Bonds3

About (2R)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)propanamide

(2R)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 8717406) has the molecular formula C11H19F3N3O+ and a molecular weight of 266.29 g/mol. Its IUPAC name is (2R)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID8717406
Molecular FormulaC11H19F3N3O+
Molecular Weight266.29 g/mol
Exact Mass266.15
IUPAC Name(2R)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](C(=O)NCC(F)(F)F)[N+]12CCN(CC1)CC2
InChIInChI=1S/C11H18F3N3O/c1-9(10(18)15-8-11(12,13)14)17-5-2-16(3-6-17)4-7-17/h9H,2-8H2,1H3/p+1/t9-/m1/s1
InChIKeyNGABCMGKVLEYRS-SECBINFHSA-O
XLogP0.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2R)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)propanamide (CID 8717406) is (2R)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2R)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2R)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)propanamide is C[C@H](C(=O)NCC(F)(F)F)[N+]12CCN(CC1)CC2.
What is the InChIKey of (2R)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is NGABCMGKVLEYRS-SECBINFHSA-O. The full InChI is InChI=1S/C11H18F3N3O/c1-9(10(18)15-8-11(12,13)14)17-5-2-16(3-6-17)4-7-17/h9H,2-8H2,1H3/p+1/t9-/m1/s1.
What are the key properties of (2R)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)propanamide?
(2R)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 266.29 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 8717406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).