N-[(4aR,9bR)-4-ethynyl-2,3,4,9b-tetrahydro-1H-dibenzofuran-4a-yl]-2,2,2-trifluoroacetamide

C16H14F3NO2 — CID 101458241

IUPACN-[(4aR,9bR)-4-ethynyl-2,3,4,9b-tetrahydro-1H-dibenzofuran-4a-yl]-2,2,2-trifluoroacetamide
SMILESC#CC1CCC[C@@H]2c3ccccc3O[C@]12NC(=O)C(F)(F)F
InChIInChI=1S/C16H14F3NO2/c1-2-10-6-5-8-12-11-7-3-4-9-13(11)22-15(10,12)20-14(21)16(17,18)19/h1,3-4,7,9-10,12H,5-6,8H2,(H,20,21)/t10?,12-,15-/m1/s1
InChIKeyLPIAABCCFOAJAY-QOBVVAFRSA-N
MW309.29 g/mol
LogP2.97
Rot. Bonds1

About N-[(4aR,9bR)-4-ethynyl-2,3,4,9b-tetrahydro-1H-dibenzofuran-4a-yl]-2,2,2-trifluoroacetamide

N-[(4aR,9bR)-4-ethynyl-2,3,4,9b-tetrahydro-1H-dibenzofuran-4a-yl]-2,2,2-trifluoroacetamide (PubChem CID 101458241) has the molecular formula C16H14F3NO2 and a molecular weight of 309.29 g/mol. Its IUPAC name is N-[(4aR,9bR)-4-ethynyl-2,3,4,9b-tetrahydro-1H-dibenzofuran-4a-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(4aR,9bR)-4-ethynyl-2,3,4,9b-tetrahydro-1H-dibenzofuran-4a-yl]-2,2,2-trifluoroacetamide
PubChem CID101458241
Molecular FormulaC16H14F3NO2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC NameN-[(4aR,9bR)-4-ethynyl-2,3,4,9b-tetrahydro-1H-dibenzofuran-4a-yl]-2,2,2-trifluoroacetamide
SMILESC#CC1CCC[C@@H]2c3ccccc3O[C@]12NC(=O)C(F)(F)F
InChIInChI=1S/C16H14F3NO2/c1-2-10-6-5-8-12-11-7-3-4-9-13(11)22-15(10,12)20-14(21)16(17,18)19/h1,3-4,7,9-10,12H,5-6,8H2,(H,20,21)/t10?,12-,15-/m1/s1
InChIKeyLPIAABCCFOAJAY-QOBVVAFRSA-N
XLogP2.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,9bR)-4-ethynyl-2,3,4,9b-tetrahydro-1H-dibenzofuran-4a-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(4aR,9bR)-4-ethynyl-2,3,4,9b-tetrahydro-1H-dibenzofuran-4a-yl]-2,2,2-trifluoroacetamide (CID 101458241) is N-[(4aR,9bR)-4-ethynyl-2,3,4,9b-tetrahydro-1H-dibenzofuran-4a-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(4aR,9bR)-4-ethynyl-2,3,4,9b-tetrahydro-1H-dibenzofuran-4a-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(4aR,9bR)-4-ethynyl-2,3,4,9b-tetrahydro-1H-dibenzofuran-4a-yl]-2,2,2-trifluoroacetamide is C#CC1CCC[C@@H]2c3ccccc3O[C@]12NC(=O)C(F)(F)F.
What is the InChIKey of N-[(4aR,9bR)-4-ethynyl-2,3,4,9b-tetrahydro-1H-dibenzofuran-4a-yl]-2,2,2-trifluoroacetamide?
The InChIKey is LPIAABCCFOAJAY-QOBVVAFRSA-N. The full InChI is InChI=1S/C16H14F3NO2/c1-2-10-6-5-8-12-11-7-3-4-9-13(11)22-15(10,12)20-14(21)16(17,18)19/h1,3-4,7,9-10,12H,5-6,8H2,(H,20,21)/t10?,12-,15-/m1/s1.
What are the key properties of N-[(4aR,9bR)-4-ethynyl-2,3,4,9b-tetrahydro-1H-dibenzofuran-4a-yl]-2,2,2-trifluoroacetamide?
N-[(4aR,9bR)-4-ethynyl-2,3,4,9b-tetrahydro-1H-dibenzofuran-4a-yl]-2,2,2-trifluoroacetamide has a molecular weight of 309.29 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,9bR)-4-ethynyl-2,3,4,9b-tetrahydro-1H-dibenzofuran-4a-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 101458241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).