2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C12H17F3N2O2 — CID 114512455

IUPAC2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC1CC2C(=O)N(C(CN)C(F)(F)F)C(=O)C2C1
InChIInChI=1S/C12H17F3N2O2/c1-2-6-3-7-8(4-6)11(19)17(10(7)18)9(5-16)12(13,14)15/h6-9H,2-5,16H2,1H3
InChIKeyKOUVYWVSIKJWPM-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.30
Rot. Bonds3

About 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114512455) has the molecular formula C12H17F3N2O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114512455
Molecular FormulaC12H17F3N2O2
Molecular Weight278.27 g/mol
Exact Mass278.12
IUPAC Name2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC1CC2C(=O)N(C(CN)C(F)(F)F)C(=O)C2C1
InChIInChI=1S/C12H17F3N2O2/c1-2-6-3-7-8(4-6)11(19)17(10(7)18)9(5-16)12(13,14)15/h6-9H,2-5,16H2,1H3
InChIKeyKOUVYWVSIKJWPM-UHFFFAOYSA-N
XLogP1.30
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102891379
N-butyl-N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102891753
N-propyl-N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102891756
N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102891772
N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102891777
N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102891785
N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102891790
N-ethyl-N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102892787
N-methyl-N-(3,3,3-trifluoropropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893252
N-(2,2-difluoroethyl)-N-methyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893821
2-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103366660
2-[2-(aminomethyl)-3,3,3-trifluoropropyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103366661

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114512455) is 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CCC1CC2C(=O)N(C(CN)C(F)(F)F)C(=O)C2C1.
What is the InChIKey of 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is KOUVYWVSIKJWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2/c1-2-6-3-7-8(4-6)11(19)17(10(7)18)9(5-16)12(13,14)15/h6-9H,2-5,16H2,1H3.
What are the key properties of 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 278.27 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114512455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).