3-oxo-1-(2,2,2-trifluoroethylamino)-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile

C11H14F3N3O — CID 114239004

IUPAC3-oxo-1-(2,2,2-trifluoroethylamino)-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile
SMILESN#CC1(NCC(F)(F)F)CC(=O)N2CCCCC21
InChIInChI=1S/C11H14F3N3O/c12-11(13,14)7-16-10(6-15)5-9(18)17-4-2-1-3-8(10)17/h8,16H,1-5,7H2
InChIKeyXVZUKFSZQGTHRB-UHFFFAOYSA-N
MW261.25 g/mol
LogP1.19
Rot. Bonds2

About 3-oxo-1-(2,2,2-trifluoroethylamino)-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile

3-oxo-1-(2,2,2-trifluoroethylamino)-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile (PubChem CID 114239004) has the molecular formula C11H14F3N3O and a molecular weight of 261.25 g/mol. Its IUPAC name is 3-oxo-1-(2,2,2-trifluoroethylamino)-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile.

Molecular Properties

Compound Name3-oxo-1-(2,2,2-trifluoroethylamino)-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile
PubChem CID114239004
Molecular FormulaC11H14F3N3O
Molecular Weight261.25 g/mol
Exact Mass261.11
IUPAC Name3-oxo-1-(2,2,2-trifluoroethylamino)-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile
SMILESN#CC1(NCC(F)(F)F)CC(=O)N2CCCCC21
InChIInChI=1S/C11H14F3N3O/c12-11(13,14)7-16-10(6-15)5-9(18)17-4-2-1-3-8(10)17/h8,16H,1-5,7H2
InChIKeyXVZUKFSZQGTHRB-UHFFFAOYSA-N
XLogP1.19
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-oxo-1-(2,2,2-trifluoroethylamino)-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(cyclopentylamino)-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizine-1-carbonitrile
CID 114239000
1-morpholin-4-yl-3-oxo-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile
CID 114239126
3-oxo-1-piperazin-1-yl-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile
CID 114238992
1-(3,3,3-trifluoropropylamino)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 114223375
(1R,8aS)-1-hydroxy-1-phenyl-2,5,6,7,8,8a-hexahydroindolizin-3-one
CID 125489087
1-(ethylamino)-1-(1,3-thiazol-2-yl)-2,5,6,7,8,8a-hexahydroindolizin-3-one
CID 114239109
2'-amino-1'-ethylspiro[2,5,6,7,8,8a-hexahydroindolizine-1,5'-4H-imidazole]-3-one
CID 114239234
1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarbonitrile
CID 11064422
(4aS)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarbonitrile
CID 40921499
2-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]-3,3,3-trifluoropropanenitrile
CID 103368168
4-(2,2,2-trifluoroethylamino)thiane-4-carbonitrile
CID 61320252
1-(methylamino)-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizine-1-carboxamide
CID 130490614

Frequently Asked Questions

What is the IUPAC name of 3-oxo-1-(2,2,2-trifluoroethylamino)-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile?
The IUPAC name of 3-oxo-1-(2,2,2-trifluoroethylamino)-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile (CID 114239004) is 3-oxo-1-(2,2,2-trifluoroethylamino)-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile.
What is the SMILES notation for 3-oxo-1-(2,2,2-trifluoroethylamino)-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile?
The canonical SMILES for 3-oxo-1-(2,2,2-trifluoroethylamino)-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile is N#CC1(NCC(F)(F)F)CC(=O)N2CCCCC21.
What is the InChIKey of 3-oxo-1-(2,2,2-trifluoroethylamino)-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile?
The InChIKey is XVZUKFSZQGTHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O/c12-11(13,14)7-16-10(6-15)5-9(18)17-4-2-1-3-8(10)17/h8,16H,1-5,7H2.
What are the key properties of 3-oxo-1-(2,2,2-trifluoroethylamino)-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile?
3-oxo-1-(2,2,2-trifluoroethylamino)-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile has a molecular weight of 261.25 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1-(2,2,2-trifluoroethylamino)-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile is sourced from PubChem (CID 114239004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).