(1S,3S)-1-azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran

C10H8F3N3O — CID 132561257

IUPAC(1S,3S)-1-azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran
SMILES[N-]=[N+]=N[C@H]1O[C@@H](CC(F)(F)F)c2ccccc21
InChIInChI=1S/C10H8F3N3O/c11-10(12,13)5-8-6-3-1-2-4-7(6)9(17-8)15-16-14/h1-4,8-9H,5H2/t8-,9-/m0/s1
InChIKeyQPSUFPKBHBEIDI-IUCAKERBSA-N
MW243.19 g/mol
LogP4.02
Rot. Bonds2

About (1S,3S)-1-azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran

(1S,3S)-1-azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran (PubChem CID 132561257) has the molecular formula C10H8F3N3O and a molecular weight of 243.19 g/mol. Its IUPAC name is (1S,3S)-1-azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran.

Molecular Properties

Compound Name(1S,3S)-1-azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran
PubChem CID132561257
Molecular FormulaC10H8F3N3O
Molecular Weight243.19 g/mol
Exact Mass243.06
IUPAC Name(1S,3S)-1-azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran
SMILES[N-]=[N+]=N[C@H]1O[C@@H](CC(F)(F)F)c2ccccc21
InChIInChI=1S/C10H8F3N3O/c11-10(12,13)5-8-6-3-1-2-4-7(6)9(17-8)15-16-14/h1-4,8-9H,5H2/t8-,9-/m0/s1
InChIKeyQPSUFPKBHBEIDI-IUCAKERBSA-N
XLogP4.02
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (1S,3S)-1-azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1-azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran?
The IUPAC name of (1S,3S)-1-azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran (CID 132561257) is (1S,3S)-1-azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran.
What is the SMILES notation for (1S,3S)-1-azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran?
The canonical SMILES for (1S,3S)-1-azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran is [N-]=[N+]=N[C@H]1O[C@@H](CC(F)(F)F)c2ccccc21.
What is the InChIKey of (1S,3S)-1-azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran?
The InChIKey is QPSUFPKBHBEIDI-IUCAKERBSA-N. The full InChI is InChI=1S/C10H8F3N3O/c11-10(12,13)5-8-6-3-1-2-4-7(6)9(17-8)15-16-14/h1-4,8-9H,5H2/t8-,9-/m0/s1.
What are the key properties of (1S,3S)-1-azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran?
(1S,3S)-1-azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran has a molecular weight of 243.19 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-1-azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran is sourced from PubChem (CID 132561257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).