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

C10H8F3N3O — CID 138980551

IUPAC1-azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran
SMILES[N-]=[N+]=NC1OC(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
InChIKeyQPSUFPKBHBEIDI-UHFFFAOYSA-N
MW243.19 g/mol
LogP4.02
Rot. Bonds2

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

1-azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran (PubChem CID 138980551) has the molecular formula C10H8F3N3O and a molecular weight of 243.19 g/mol. Its IUPAC name is 1-azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran.

Molecular Properties

Compound Name1-azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran
PubChem CID138980551
Molecular FormulaC10H8F3N3O
Molecular Weight243.19 g/mol
Exact Mass243.06
IUPAC Name1-azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran
SMILES[N-]=[N+]=NC1OC(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
InChIKeyQPSUFPKBHBEIDI-UHFFFAOYSA-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 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

Related Compounds

3-propan-2-yloxy-1-(trifluoromethyl)-1H-isoindole
CID 14363757
(1S,3S)-1-azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran
CID 132561257
Azido-[2-(3,3,3-trifluoropropyl)phenyl]methanolate
CID 138980318
(1S,3S)-3-azido-5-methyl-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran
CID 138980552
[2-Azido-1-(trifluoromethoxy)ethyl]benzene
CID 149735994
1-Aminophthalan
CID 69305998
1-[[2-(2,2,2-Trifluoro-1-methoxyethyl)phenyl]methyl]pyrrolidine
CID 85885268
4-azido-3-(difluoromethyl)-3,4-dihydro-1H-isochromene
CID 134221425
5,6-Difluoro-1,3-dihydro-2-benzofuran-1-amine
CID 163436912
1,3,4,5-Tetrafluoro-2-benzofuran-1,3-diamine
CID 174850615
3h-Spiro[isobenzofuran-1,3'-pyrazole]
CID 129855051
CID 138980316
CID 138980316

Frequently Asked Questions

What is the IUPAC name of 1-azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran?
The IUPAC name of 1-azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran (CID 138980551) is 1-azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran.
What is the SMILES notation for 1-azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran?
The canonical SMILES for 1-azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran is [N-]=[N+]=NC1OC(CC(F)(F)F)c2ccccc21.
What is the InChIKey of 1-azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran?
The InChIKey is QPSUFPKBHBEIDI-UHFFFAOYSA-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.
What are the key properties of 1-azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran?
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 1-azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran is sourced from PubChem (CID 138980551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).