4-azido-3-(difluoromethyl)-3,4-dihydro-1H-isochromene

C10H9F2N3O — CID 134221425

IUPAC4-azido-3-(difluoromethyl)-3,4-dihydro-1H-isochromene
SMILES[N-]=[N+]=NC1c2ccccc2COC1C(F)F
InChIInChI=1S/C10H9F2N3O/c11-10(12)9-8(14-15-13)7-4-2-1-3-6(7)5-16-9/h1-4,8-10H,5H2
InChIKeyUISQVVIZSZMOAL-UHFFFAOYSA-N
MW225.20 g/mol
LogP3.20
Rot. Bonds2

About 4-azido-3-(difluoromethyl)-3,4-dihydro-1H-isochromene

4-azido-3-(difluoromethyl)-3,4-dihydro-1H-isochromene (PubChem CID 134221425) has the molecular formula C10H9F2N3O and a molecular weight of 225.20 g/mol. Its IUPAC name is 4-azido-3-(difluoromethyl)-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name4-azido-3-(difluoromethyl)-3,4-dihydro-1H-isochromene
PubChem CID134221425
Molecular FormulaC10H9F2N3O
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Name4-azido-3-(difluoromethyl)-3,4-dihydro-1H-isochromene
SMILES[N-]=[N+]=NC1c2ccccc2COC1C(F)F
InChIInChI=1S/C10H9F2N3O/c11-10(12)9-8(14-15-13)7-4-2-1-3-6(7)5-16-9/h1-4,8-10H,5H2
InChIKeyUISQVVIZSZMOAL-UHFFFAOYSA-N
XLogP3.20
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 53.20
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'}

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Related Compounds

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Isochroman-4-amine
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CID 132561257
1-Azido-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran
CID 138980551
[2-Azido-1-(trifluoromethoxy)ethyl]benzene
CID 149735994
[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzene
CID 59154921
8-Fluoroisochroman-4-amine
CID 59705042
(4S)-8-fluoro-3,4-dihydro-1H-isochromen-4-amine
CID 59799575
5,8-difluoro-3,4-dihydro-1H-isochromen-4-amine
CID 68804465
8-fluoro-4-isocyanato-3,4-dihydro-1H-isochromene
CID 87605890
8-fluoro-4-nitroso-3,4-dihydro-1H-isochromene
CID 91516444
(1R)-1-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2-fluoro-N-(fluoromethyl)ethanamine
CID 122493935

Frequently Asked Questions

What is the IUPAC name of 4-azido-3-(difluoromethyl)-3,4-dihydro-1H-isochromene?
The IUPAC name of 4-azido-3-(difluoromethyl)-3,4-dihydro-1H-isochromene (CID 134221425) is 4-azido-3-(difluoromethyl)-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 4-azido-3-(difluoromethyl)-3,4-dihydro-1H-isochromene?
The canonical SMILES for 4-azido-3-(difluoromethyl)-3,4-dihydro-1H-isochromene is [N-]=[N+]=NC1c2ccccc2COC1C(F)F.
What is the InChIKey of 4-azido-3-(difluoromethyl)-3,4-dihydro-1H-isochromene?
The InChIKey is UISQVVIZSZMOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N3O/c11-10(12)9-8(14-15-13)7-4-2-1-3-6(7)5-16-9/h1-4,8-10H,5H2.
What are the key properties of 4-azido-3-(difluoromethyl)-3,4-dihydro-1H-isochromene?
4-azido-3-(difluoromethyl)-3,4-dihydro-1H-isochromene has a molecular weight of 225.20 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-3-(difluoromethyl)-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 134221425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).