N-[(3aS,8bS)-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-3a-yl]-2,2,2-trifluoroacetamide

C13H12F3NO2 — CID 11108438

IUPACN-[(3aS,8bS)-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-3a-yl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@]12CCC[C@H]1c1ccccc1O2)C(F)(F)F
InChIInChI=1S/C13H12F3NO2/c14-13(15,16)11(18)17-12-7-3-5-9(12)8-4-1-2-6-10(8)19-12/h1-2,4,6,9H,3,5,7H2,(H,17,18)/t9-,12-/m0/s1
InChIKeySADBWRKMAWFVCV-CABZTGNLSA-N
MW271.24 g/mol
LogP2.72
Rot. Bonds1

About N-[(3aS,8bS)-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-3a-yl]-2,2,2-trifluoroacetamide

N-[(3aS,8bS)-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-3a-yl]-2,2,2-trifluoroacetamide (PubChem CID 11108438) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is N-[(3aS,8bS)-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-3a-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(3aS,8bS)-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-3a-yl]-2,2,2-trifluoroacetamide
PubChem CID11108438
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC NameN-[(3aS,8bS)-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-3a-yl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@]12CCC[C@H]1c1ccccc1O2)C(F)(F)F
InChIInChI=1S/C13H12F3NO2/c14-13(15,16)11(18)17-12-7-3-5-9(12)8-4-1-2-6-10(8)19-12/h1-2,4,6,9H,3,5,7H2,(H,17,18)/t9-,12-/m0/s1
InChIKeySADBWRKMAWFVCV-CABZTGNLSA-N
XLogP2.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,8bS)-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-3a-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(3aS,8bS)-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-3a-yl]-2,2,2-trifluoroacetamide (CID 11108438) is N-[(3aS,8bS)-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-3a-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(3aS,8bS)-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-3a-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(3aS,8bS)-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-3a-yl]-2,2,2-trifluoroacetamide is O=C(N[C@]12CCC[C@H]1c1ccccc1O2)C(F)(F)F.
What is the InChIKey of N-[(3aS,8bS)-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-3a-yl]-2,2,2-trifluoroacetamide?
The InChIKey is SADBWRKMAWFVCV-CABZTGNLSA-N. The full InChI is InChI=1S/C13H12F3NO2/c14-13(15,16)11(18)17-12-7-3-5-9(12)8-4-1-2-6-10(8)19-12/h1-2,4,6,9H,3,5,7H2,(H,17,18)/t9-,12-/m0/s1.
What are the key properties of N-[(3aS,8bS)-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-3a-yl]-2,2,2-trifluoroacetamide?
N-[(3aS,8bS)-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-3a-yl]-2,2,2-trifluoroacetamide has a molecular weight of 271.24 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,8bS)-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-3a-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 11108438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).