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

C15H13F3N2O2 — CID 101458240

IUPACN-[(4aS,9bR)-4-cyano-2,3,4,9b-tetrahydro-1H-dibenzofuran-4a-yl]-2,2,2-trifluoroacetamide
SMILESN#CC1CCC[C@@H]2c3ccccc3O[C@]12NC(=O)C(F)(F)F
InChIInChI=1S/C15H13F3N2O2/c16-15(17,18)13(21)20-14-9(8-19)4-3-6-11(14)10-5-1-2-7-12(10)22-14/h1-2,5,7,9,11H,3-4,6H2,(H,20,21)/t9?,11-,14-/m1/s1
InChIKeyCFSIRYJZSZIJOV-ZZNDMADYSA-N
MW310.28 g/mol
LogP2.86
Rot. Bonds1

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

N-[(4aS,9bR)-4-cyano-2,3,4,9b-tetrahydro-1H-dibenzofuran-4a-yl]-2,2,2-trifluoroacetamide (PubChem CID 101458240) has the molecular formula C15H13F3N2O2 and a molecular weight of 310.28 g/mol. Its IUPAC name is N-[(4aS,9bR)-4-cyano-2,3,4,9b-tetrahydro-1H-dibenzofuran-4a-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(4aS,9bR)-4-cyano-2,3,4,9b-tetrahydro-1H-dibenzofuran-4a-yl]-2,2,2-trifluoroacetamide
PubChem CID101458240
Molecular FormulaC15H13F3N2O2
Molecular Weight310.28 g/mol
Exact Mass310.09
IUPAC NameN-[(4aS,9bR)-4-cyano-2,3,4,9b-tetrahydro-1H-dibenzofuran-4a-yl]-2,2,2-trifluoroacetamide
SMILESN#CC1CCC[C@@H]2c3ccccc3O[C@]12NC(=O)C(F)(F)F
InChIInChI=1S/C15H13F3N2O2/c16-15(17,18)13(21)20-14-9(8-19)4-3-6-11(14)10-5-1-2-7-12(10)22-14/h1-2,5,7,9,11H,3-4,6H2,(H,20,21)/t9?,11-,14-/m1/s1
InChIKeyCFSIRYJZSZIJOV-ZZNDMADYSA-N
XLogP2.86
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,9bR)-4-cyano-2,3,4,9b-tetrahydro-1H-dibenzofuran-4a-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(4aS,9bR)-4-cyano-2,3,4,9b-tetrahydro-1H-dibenzofuran-4a-yl]-2,2,2-trifluoroacetamide (CID 101458240) is N-[(4aS,9bR)-4-cyano-2,3,4,9b-tetrahydro-1H-dibenzofuran-4a-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(4aS,9bR)-4-cyano-2,3,4,9b-tetrahydro-1H-dibenzofuran-4a-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(4aS,9bR)-4-cyano-2,3,4,9b-tetrahydro-1H-dibenzofuran-4a-yl]-2,2,2-trifluoroacetamide is N#CC1CCC[C@@H]2c3ccccc3O[C@]12NC(=O)C(F)(F)F.
What is the InChIKey of N-[(4aS,9bR)-4-cyano-2,3,4,9b-tetrahydro-1H-dibenzofuran-4a-yl]-2,2,2-trifluoroacetamide?
The InChIKey is CFSIRYJZSZIJOV-ZZNDMADYSA-N. The full InChI is InChI=1S/C15H13F3N2O2/c16-15(17,18)13(21)20-14-9(8-19)4-3-6-11(14)10-5-1-2-7-12(10)22-14/h1-2,5,7,9,11H,3-4,6H2,(H,20,21)/t9?,11-,14-/m1/s1.
What are the key properties of N-[(4aS,9bR)-4-cyano-2,3,4,9b-tetrahydro-1H-dibenzofuran-4a-yl]-2,2,2-trifluoroacetamide?
N-[(4aS,9bR)-4-cyano-2,3,4,9b-tetrahydro-1H-dibenzofuran-4a-yl]-2,2,2-trifluoroacetamide has a molecular weight of 310.28 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,9bR)-4-cyano-2,3,4,9b-tetrahydro-1H-dibenzofuran-4a-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 101458240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).