2,2,2-trifluoroacetic acid;N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxamide

C12H16F6N2O3 — CID 87462599

IUPAC2,2,2-trifluoroacetic acid;N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxamide
SMILESO=C(NCC(F)(F)F)C1CC2CNCC2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H15F3N2O.C2HF3O2/c11-10(12,13)5-15-9(16)6-1-7-3-14-4-8(7)2-6;3-2(4,5)1(6)7/h6-8,14H,1-5H2,(H,15,16);(H,6,7)
InChIKeyFUNJVYXURBWUFC-UHFFFAOYSA-N
MW350.26 g/mol
LogP1.54
Rot. Bonds2

About 2,2,2-trifluoroacetic acid;N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxamide

2,2,2-trifluoroacetic acid;N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxamide (PubChem CID 87462599) has the molecular formula C12H16F6N2O3 and a molecular weight of 350.26 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxamide
PubChem CID87462599
Molecular FormulaC12H16F6N2O3
Molecular Weight350.26 g/mol
Exact Mass350.11
IUPAC Name2,2,2-trifluoroacetic acid;N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxamide
SMILESO=C(NCC(F)(F)F)C1CC2CNCC2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H15F3N2O.C2HF3O2/c11-10(12,13)5-15-9(16)6-1-7-3-14-4-8(7)2-6;3-2(4,5)1(6)7/h6-8,14H,1-5H2,(H,15,16);(H,6,7)
InChIKeyFUNJVYXURBWUFC-UHFFFAOYSA-N
XLogP1.54
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxamide?
The IUPAC name of 2,2,2-trifluoroacetic acid;N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxamide (CID 87462599) is 2,2,2-trifluoroacetic acid;N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxamide.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxamide?
The canonical SMILES for 2,2,2-trifluoroacetic acid;N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxamide is O=C(NCC(F)(F)F)C1CC2CNCC2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxamide?
The InChIKey is FUNJVYXURBWUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O.C2HF3O2/c11-10(12,13)5-15-9(16)6-1-7-3-14-4-8(7)2-6;3-2(4,5)1(6)7/h6-8,14H,1-5H2,(H,15,16);(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxamide?
2,2,2-trifluoroacetic acid;N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxamide has a molecular weight of 350.26 g/mol, XLogP of 1.54, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxamide is sourced from PubChem (CID 87462599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).