7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid

C16H12F2INO3 — CID 175247154

IUPAC7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
SMILESCC1COc2c1cc(C(=O)O)c(Nc1ccc(I)cc1F)c2F
InChIInChI=1S/C16H12F2INO3/c1-7-6-23-15-9(7)5-10(16(21)22)14(13(15)18)20-12-3-2-8(19)4-11(12)17/h2-5,7,20H,6H2,1H3,(H,21,22)
InChIKeyGDRMVJCYNJHMQC-UHFFFAOYSA-N
MW431.18 g/mol
LogP4.51
Rot. Bonds3

About 7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid

7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid (PubChem CID 175247154) has the molecular formula C16H12F2INO3 and a molecular weight of 431.18 g/mol. Its IUPAC name is 7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
PubChem CID175247154
Molecular FormulaC16H12F2INO3
Molecular Weight431.18 g/mol
Exact Mass430.98
IUPAC Name7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
SMILESCC1COc2c1cc(C(=O)O)c(Nc1ccc(I)cc1F)c2F
InChIInChI=1S/C16H12F2INO3/c1-7-6-23-15-9(7)5-10(16(21)22)14(13(15)18)20-12-3-2-8(19)4-11(12)17/h2-5,7,20H,6H2,1H3,(H,21,22)
InChIKeyGDRMVJCYNJHMQC-UHFFFAOYSA-N
XLogP4.51
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.18
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-methylbenzamide
CID 122438576
5-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-methoxybenzamide
CID 176716521
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(3-oxooxazinan-2-yl)methyl]benzoic acid
CID 144631740
4-(2-fluoro-4-iodoanilino)-5-methyl-6-oxo-1H-pyridine-3-carboxylic acid
CID 174235320
(2,3,4,5,6-pentafluorophenyl) 3,4,5-trifluoro-2-(2-fluoro-4-iodoanilino)benzoate
CID 23398481
N-(cyclopropylmethoxy)-7-fluoro-6-(2-fluoro-4-iodoanilino)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 141401959
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 10229197
ethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid
CID 142108942
N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-hydroxyazetidine-3-carboxamide
CID 87589073
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[2-(hydroxymethyl)azetidin-1-yl]methanone
CID 25027256
2-(azetidin-3-ylamino)-1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]propan-1-one
CID 175047798
methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-formylbenzoate
CID 156808966

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The IUPAC name of 7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid (CID 175247154) is 7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid is CC1COc2c1cc(C(=O)O)c(Nc1ccc(I)cc1F)c2F.
What is the InChIKey of 7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The InChIKey is GDRMVJCYNJHMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2INO3/c1-7-6-23-15-9(7)5-10(16(21)22)14(13(15)18)20-12-3-2-8(19)4-11(12)17/h2-5,7,20H,6H2,1H3,(H,21,22).
What are the key properties of 7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid?
7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid has a molecular weight of 431.18 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 175247154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).