5-[(2,6-difluoro-4-nitrophenyl)-hydroxymethyl]-3,3-dimethyl-3H-isobenzofuran-1-one

HCID 9841271
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Basic information

Standard SMILES
CC1(C)OC(=O)c2ccc(C(O)c3c(F)cc([N+](=O)[O-])cc3F)cc21
InChIKey
LEAXPSGNPHINOL-UHFFFAOYSA-N
Molecular formula
C17H13F2NO5
Average molar mass
349.28 g/mol

Names & identifiers

Preferred name
5-[(2,6-difluoro-4-nitrophenyl)-hydroxymethyl]-3,3-dimethyl-3H-isobenzofuran-1-one
IUPAC
5-[(2,6-difluoro-4-nitrophenyl)-hydroxymethyl]-3,3-dimethyl-2-benzofuran-1-one

Names & synonyms

SCHEMBL9114175LEAXPSGNPHINOL-UHFFFAOYSA-N5-[(2,6-difluoro-4-nitrophenyl)-hydroxymethyl]-3,3-dimethyl-3H-isobenzofuran-1-one

Database identifiers

PubChem CID
9841271

Properties

Computed structural properties

XLogP
2.8
Topological polar surface area
92.4 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
7
Rotatable bonds
2
Heavy atoms
25

Related reactions

2 records
New reaction record

Compound notes

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